9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole

C37H31N — CID 144976701

About 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole

9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole (PubChem CID 144976701) has the molecular formula C37H31N and a molecular weight of 489.66 g/mol. Its IUPAC name is 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole.

Molecular Properties

• Compound Name: 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole
• PubChem CID: 144976701
• Molecular Formula: C37H31N
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.25
• IUPAC Name: 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole
• SMILES: C=C(/C=C(\C=C(/C)c1ccccc1)c1ccccc1)c1ccc(-n2c3c(c4ccccc42)C=CCC3)cc1
• InChI: InChI=1S/C37H31N/c1-27(29-13-5-3-6-14-29)25-32(31-15-7-4-8-16-31)26-28(2)30-21-23-33(24-22-30)38-36-19-11-9-17-34(36)35-18-10-12-20-37(35)38/h3-11,13-19,21-26H,2,12,20H2,1H3/b27-25+,32-26+
• InChIKey: PJPQRWWTHZEKOC-ZXTRRPQGSA-N
• XLogP: 9.79
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole?

The IUPAC name of 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole (CID 144976701) is 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole.

What is the SMILES notation for 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole?

The canonical SMILES for 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole is C=C(/C=C(\C=C(/C)c1ccccc1)c1ccccc1)c1ccc(-n2c3c(c4ccccc42)C=CCC3)cc1.

What is the InChIKey of 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole?

The InChIKey is PJPQRWWTHZEKOC-ZXTRRPQGSA-N. The full InChI is InChI=1S/C37H31N/c1-27(29-13-5-3-6-14-29)25-32(31-15-7-4-8-16-31)26-28(2)30-21-23-33(24-22-30)38-36-19-11-9-17-34(36)35-18-10-12-20-37(35)38/h3-11,13-19,21-26H,2,12,20H2,1H3/b27-25+,32-26+.

What are the key properties of 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole?

9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole has a molecular weight of 489.66 g/mol, XLogP of 9.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole is sourced from PubChem (CID 144976701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).