4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile

C50H37N3 — CID 146339575

About 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile

4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile (PubChem CID 146339575) has the molecular formula C50H37N3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 146339575
• Molecular Formula: C50H37N3
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.30
• IUPAC Name: 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
• SMILES: C=C(/C=C\CCCn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccc(C#N)cc4)cc3)ccc21)c1ccccc1
• InChI: InChI=1S/C50H37N3/c1-35(37-13-5-2-6-14-37)12-4-3-11-31-52-47-17-9-7-15-43(47)45-32-40(25-29-48(45)52)41-26-30-50-46(33-41)44-16-8-10-18-49(44)53(50)42-27-23-39(24-28-42)38-21-19-36(34-51)20-22-38/h2,4-10,12-30,32-33H,1,3,11,31H2/b12-4-
• InChIKey: RKHOIKVVCSGBBP-QCDXTXTGSA-N
• XLogP: 13.15
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile (CID 146339575) is 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile is C=C(/C=C\CCCn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccc(C#N)cc4)cc3)ccc21)c1ccccc1.

What is the InChIKey of 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile?

The InChIKey is RKHOIKVVCSGBBP-QCDXTXTGSA-N. The full InChI is InChI=1S/C50H37N3/c1-35(37-13-5-2-6-14-37)12-4-3-11-31-52-47-17-9-7-15-43(47)45-32-40(25-29-48(45)52)41-26-30-50-46(33-41)44-16-8-10-18-49(44)53(50)42-27-23-39(24-28-42)38-21-19-36(34-51)20-22-38/h2,4-10,12-30,32-33H,1,3,11,31H2/b12-4-.

What are the key properties of 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile?

4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 679.87 g/mol, XLogP of 13.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 146339575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).