Basic information
- CAS
13939-70-3- Standard SMILES
CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC- InChIKey
CZDYTYJSBCQSRP-UHFFFAOYSA-N- Molecular formula
- C32H36N4O2
- Average molar mass
- 508.7 g/mol
- Monoisotopic mass
- 508.2838264
Names & identifiers
- Preferred name
- 8,13-Diethyl-3,7,12,17,20-pentamethyl-21H,23H-porphine-2-propanoic acid
- IUPAC
- 3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-dihydroporphyrin-2-yl)propanoic acid
Names & synonyms
DTXSID6011520248,13-Diethyl-3,7,12,17,20-pentamethyl-21H,23H-porphine-2-propanoic acidRefChem:547154DTXCID3015835658,13-diethyl-3,7,12,17,20-pentamethyl-21H,23H-porphine-2-propionic acid237-719-6PHYLLOPORPHYRIN13939-70-3EINECS 237-719-63-(8,13-diethyl-3,7,12,17,20-pentamethylporphyrin-2-yl)propanoic acidSCHEMBL4318318SCHEMBL29831434
Show more names
CZDYTYJSBCQSRP-UHFFFAOYSA-N8,13-Diethyl-3,7,12,17,20-pentamethyl-21H,23H-porphine-2-propionicacid3-[(4Z,10Z,15Z,19Z)-8,13-diethyl-3,7,12,17,20-pentamethyl-22,24-dihydroporphyrin-2-yl]propanoic acid
Database identifiers
- CAS
13939-70-3- PubChem CID
- 85660
- DTXSID
DTXSID601152024- EC Number
- 237-719-6
- Nikkaji
- J14.258A、J2.937.088E
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 94.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 823
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 ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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