[3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione
Basic information
- CAS
129-54-4- Standard SMILES
O=c1c2ccc(=c3ccc4c(O)c5ccccc5c5n[nH]c3c45)c3nnc(c4ccccc14)-c23- InChIKey
POSYIQPMOTXECY-UHFFFAOYSA-N- Molecular formula
- C28H14N4O2
- Average molar mass
- 438.4 g/mol
- Monoisotopic mass
- 438.1116757
Names & identifiers
- Preferred name
- [3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione
- IUPAC
- 12-(8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,8,10,13(16)-heptaen-12-ylidene)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,13-heptaen-8-one
- English name
- [3,3'-bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione
- Molecular formula
- C28H14N4O2
- Molecular weight
- 438.44
Names & synonyms
129-54-4[3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione[3,3'-Bidibenzo[cd,g]indazole]-6,6'(2H,2'H)-dioneSCHEMBL13147777ZNDLBTGDGBGUCL-UHFFFAOYSA-NNS000209803,3'-bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione
Database identifiers
- CAS
129-54-4- PubChem CID
- 67213
- EC Number
- 204-954-0
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Melting point
- 360 °C · >360 °C
- Boiling point
- 851.8 · 851.8±65.0 °C(Predicted)
- Density
- 1.583 · 1.583±0.06 g/cm3(Predicted)
- pka
- 10.71 · 10.71±0.20(Predicted)
- EPA Substance Registry System
- 3 · [3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione (129-54-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information[3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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