9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine

C55H41N3 — CID 145060249

About 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine

9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine (PubChem CID 145060249) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine.

Molecular Properties

• Compound Name: 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine
• PubChem CID: 145060249
• Molecular Formula: C55H41N3
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.33
• IUPAC Name: 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine
• SMILES: C=C/C(=C\C=C/C)n1c2ccccc2c2cc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c21
• InChI: InChI=1S/C55H41N3/c1-3-5-23-42(4-2)58-53-32-18-16-30-48(53)51-38-46(56(43-24-11-7-12-25-43)45-28-19-22-40(35-45)39-20-9-6-10-21-39)37-50(55(51)58)41-33-34-49-47-29-15-17-31-52(47)57(54(49)36-41)44-26-13-8-14-27-44/h3-38H,2H2,1H3/b5-3-,42-23+
• InChIKey: PLVYAYBVNIYJEO-KEUXREQCSA-N
• XLogP: 15.30
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine?

The IUPAC name of 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine (CID 145060249) is 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine.

What is the SMILES notation for 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine?

The canonical SMILES for 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine is C=C/C(=C\C=C/C)n1c2ccccc2c2cc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c21.

What is the InChIKey of 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine?

The InChIKey is PLVYAYBVNIYJEO-KEUXREQCSA-N. The full InChI is InChI=1S/C55H41N3/c1-3-5-23-42(4-2)58-53-32-18-16-30-48(53)51-38-46(56(43-24-11-7-12-25-43)45-28-19-22-40(35-45)39-20-9-6-10-21-39)37-50(55(51)58)41-33-34-49-47-29-15-17-31-52(47)57(54(49)36-41)44-26-13-8-14-27-44/h3-38H,2H2,1H3/b5-3-,42-23+.

What are the key properties of 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine?

9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine has a molecular weight of 743.95 g/mol, XLogP of 15.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-1-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)carbazol-3-amine is sourced from PubChem (CID 145060249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).