4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile

C62H42N6 — CID 123372670

About 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile

4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile (PubChem CID 123372670) has the molecular formula C62H42N6 and a molecular weight of 871.06 g/mol. Its IUPAC name is 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
• PubChem CID: 123372670
• Molecular Formula: C62H42N6
• Molecular Weight: 871.06 g/mol
• Exact Mass: 870.35
• IUPAC Name: 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
• SMILES: [C-]#[N+]C1=CCC(N(c2ccc(-c3ccc(N(c4ccc(C#N)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C=C1
• InChI: InChI=1S/C62H42N6/c1-64-46-26-34-52(35-27-46)66(54-37-39-62-58(41-54)56-17-9-11-19-60(56)68(62)48-14-6-3-7-15-48)51-32-24-45(25-33-51)44-22-30-50(31-23-44)65(49-28-20-43(42-63)21-29-49)53-36-38-61-57(40-53)55-16-8-10-18-59(55)67(61)47-12-4-2-5-13-47/h2-34,36-41,52H,35H2
• InChIKey: GEPBYRKSHVHSQA-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 44.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.06
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile?

The IUPAC name of 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile (CID 123372670) is 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile.

What is the SMILES notation for 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile?

The canonical SMILES for 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile is [C-]#[N+]C1=CCC(N(c2ccc(-c3ccc(N(c4ccc(C#N)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C=C1.

What is the InChIKey of 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile?

The InChIKey is GEPBYRKSHVHSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N6/c1-64-46-26-34-52(35-27-46)66(54-37-39-62-58(41-54)56-17-9-11-19-60(56)68(62)48-14-6-3-7-15-48)51-32-24-45(25-33-51)44-22-30-50(31-23-44)65(49-28-20-43(42-63)21-29-49)53-36-38-61-57(40-53)55-16-8-10-18-59(55)67(61)47-12-4-2-5-13-47/h2-34,36-41,52H,35H2.

What are the key properties of 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile?

4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile has a molecular weight of 871.06 g/mol, XLogP of 16.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile is sourced from PubChem (CID 123372670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).