1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole

C49H38N2 — CID 144884846

About 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole

1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 144884846) has the molecular formula C49H38N2 and a molecular weight of 654.86 g/mol. Its IUPAC name is 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
• PubChem CID: 144884846
• Molecular Formula: C49H38N2
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.30
• IUPAC Name: 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
• SMILES: C=C(/C=C\CCC)c1ccc(-n2c3ccccc3c3cc(-c4cccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c45)ccc32)cc1
• InChI: InChI=1S/C49H38N2/c1-3-4-6-15-34(2)35-26-29-39(30-27-35)50-46-24-11-10-21-43(46)45-33-38(28-31-48(45)50)41-22-14-23-44-42-20-9-12-25-47(42)51(49(41)44)40-19-13-18-37(32-40)36-16-7-5-8-17-36/h5-33H,2-4H2,1H3/b15-6-
• InChIKey: VBCKXDWJQQLLME-UUASQNMZSA-N
• XLogP: 13.58
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?

The IUPAC name of 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole (CID 144884846) is 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole.

What is the SMILES notation for 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?

The canonical SMILES for 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole is C=C(/C=C\CCC)c1ccc(-n2c3ccccc3c3cc(-c4cccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c45)ccc32)cc1.

What is the InChIKey of 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?

The InChIKey is VBCKXDWJQQLLME-UUASQNMZSA-N. The full InChI is InChI=1S/C49H38N2/c1-3-4-6-15-34(2)35-26-29-39(30-27-35)50-46-24-11-10-21-43(46)45-33-38(28-31-48(45)50)41-22-14-23-44-42-20-9-12-25-47(42)51(49(41)44)40-19-13-18-37(32-40)36-16-7-5-8-17-36/h5-33H,2-4H2,1H3/b15-6-.

What are the key properties of 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?

1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 654.86 g/mol, XLogP of 13.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 144884846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).