3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline

C58H46N4 — CID 143976045

About 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline

3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline (PubChem CID 143976045) has the molecular formula C58H46N4 and a molecular weight of 799.03 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline.

Molecular Properties

• Compound Name: 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline
• PubChem CID: 143976045
• Molecular Formula: C58H46N4
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.37
• IUPAC Name: 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline
• SMILES: C=C(/C=C\C(=C/C)c1nc2ccccc2n1-c1ccccc1)c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1
• InChI: InChI=1S/C58H46N4/c1-5-43(58-59-54-19-11-14-22-57(54)62(58)47-15-7-6-8-16-47)28-27-42(4)45-37-46(39-51(38-45)60(48-31-23-40(2)24-32-48)49-33-25-41(3)26-34-49)44-29-35-50(36-30-44)61-55-20-12-9-17-52(55)53-18-10-13-21-56(53)61/h5-39H,4H2,1-3H3/b28-27-,43-5+
• InChIKey: VHWHCDZOXAKYFS-GCWBGTLXSA-N
• XLogP: 15.55
• TPSA: 25.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline?

The IUPAC name of 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline (CID 143976045) is 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline.

What is the SMILES notation for 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline?

The canonical SMILES for 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline is C=C(/C=C\C(=C/C)c1nc2ccccc2n1-c1ccccc1)c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1.

What is the InChIKey of 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline?

The InChIKey is VHWHCDZOXAKYFS-GCWBGTLXSA-N. The full InChI is InChI=1S/C58H46N4/c1-5-43(58-59-54-19-11-14-22-57(54)62(58)47-15-7-6-8-16-47)28-27-42(4)45-37-46(39-51(38-45)60(48-31-23-40(2)24-32-48)49-33-25-41(3)26-34-49)44-29-35-50(36-30-44)61-55-20-12-9-17-52(55)53-18-10-13-21-56(53)61/h5-39H,4H2,1-3H3/b28-27-,43-5+.

What are the key properties of 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline?

3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline has a molecular weight of 799.03 g/mol, XLogP of 15.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-carbazol-9-ylphenyl)-N,N-bis(4-methylphenyl)-5-[(3Z,5E)-5-(1-phenylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]aniline is sourced from PubChem (CID 143976045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).