3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole

C67H48N2 — CID 156510418

About 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole

3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 156510418) has the molecular formula C67H48N2 and a molecular weight of 881.14 g/mol. Its IUPAC name is 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole
• PubChem CID: 156510418
• Molecular Formula: C67H48N2
• Molecular Weight: 881.14 g/mol
• Exact Mass: 880.38
• IUPAC Name: 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole
• SMILES: C=C/C=C\C(=C/C)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc1n2-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C67H48N2/c1-3-5-19-46(4-2)52-30-34-64-60(42-52)62-44-54(32-36-65(62)68(64)58-29-18-28-51(39-58)47-20-10-6-11-21-47)55-33-37-67-63(45-55)61-43-53(48-22-12-7-13-23-48)31-35-66(61)69(67)59-40-56(49-24-14-8-15-25-49)38-57(41-59)50-26-16-9-17-27-50/h3-45H,1H2,2H3/b19-5-,46-4+
• InChIKey: NOAKIGTXMBCXFM-XLGWDQPPSA-N
• XLogP: 18.36
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.14
LogP ≤ 5	18.36
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 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole?

The IUPAC name of 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole (CID 156510418) is 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole.

What is the SMILES notation for 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole?

The canonical SMILES for 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole is C=C/C=C\C(=C/C)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc1n2-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole?

The InChIKey is NOAKIGTXMBCXFM-XLGWDQPPSA-N. The full InChI is InChI=1S/C67H48N2/c1-3-5-19-46(4-2)52-30-34-64-60(42-52)62-44-54(32-36-65(62)68(64)58-29-18-28-51(39-58)47-20-10-6-11-21-47)55-33-37-67-63(45-55)61-43-53(48-22-12-7-13-23-48)31-35-66(61)69(67)59-40-56(49-24-14-8-15-25-49)38-57(41-59)50-26-16-9-17-27-50/h3-45H,1H2,2H3/b19-5-,46-4+.

What are the key properties of 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole?

3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 881.14 g/mol, XLogP of 18.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 156510418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).