5,10,15,20-Tetraphenyl-21H,23H-porphine nickel(II)
Basic information
- CAS
14172-92-0- Standard SMILES
C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2]- InChIKey
CXIRWLOIAQYBLZ-UHFFFAOYSA-N- Molecular formula
- C44H28N4Ni
- Average molar mass
- 671.4 g/mol
- Monoisotopic mass
- 670.166739
Names & identifiers
- Preferred name
- 5,10,15,20-Tetraphenyl-21H,23H-porphine nickel(II)
- IUPAC
- nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
- English name
- 5,10,15,20-Tetraphenyl-21H,23H-porphine nickel(II)
- Molecular formula
- C44H28N4Ni
- Molecular weight
- 671.41
Names & synonyms
5,10,15,20-Tetraphenyl-21H,23H-porphine nickel(II)RefChem:527572625-443-2nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diideNickel meso-tetraphenylporphineni(tpp)orb3216976STK567921AKOS005493546s12258AS-74085[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~2~N~21~,N~23~]nickel
Show more names
NICKEL TPPRARECHEM AS SA 0006PROTOPORPHYRIN IX NI(II)Nickel tetraphenylporphineNickel tetraphenylporphyrinNI(II) MESO-TETRAPHENYLPORPHINEmeso-Tetraphenylporphine-Ni(II)(Tetraphenylporphyrinato)nickel
5,10,15,20-Tetraphenyl-21H,23H-porphine nickel(II), dye content >=95 %(1Z,6Z,12Z,17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1(3),?.1(1)(3),(1)?.0?,(2)(3).0(1)?,(2)(1)]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene(1Z,6Z,12Z,17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
Database identifiers
Properties
Computed structural properties
- Topological polar surface area
- 26.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,330
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- storage temp.
- 2 · 2-8°C, protect from light, stored under nitrogen
- form
- crystal
- color
- purple
- Water Solubility
- 2 O; · Insoluble in H2O; soluble in CHCl3; slightly soluble in ether, benzene, hexane, and methanol.
- λmax
- 525 nm · 525 nm (2nd)
- InChIKey
- CXIRWLOIAQYBLZ-DAJBKUBHSA-N
- SMILES
- N12[Ni]N3C4C=CC3=C(C3C=CC(N=3)=C(C3=CC=CC=C3)C1=CC=C2C(C1=CC=CC=C1)=C1C=CC(C=4C2=CC=CC=C2)=N1)C1=CC=CC=C1 |c:7,14,41,t:36|
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29310099
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 37/39-26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
UsesNickel(II) Tetraphenylporphyrinate is an electron transfer agent and catalyst for aryl halogen exchange reactions. It could be used in cyclizations of saturated ο-iodo ketones and hydrogenation of alkenes.
Suppliers
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Related reactions
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Compound notes
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