9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole

C40H36N2 — CID 89217850

About 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole

9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole (PubChem CID 89217850) has the molecular formula C40H36N2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole.

Molecular Properties

• Compound Name: 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole
• PubChem CID: 89217850
• Molecular Formula: C40H36N2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.29
• IUPAC Name: 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole
• SMILES: C/C=C\C=C/c1cn(-c2ccc(C(C)(C)c3ccc(-n4c5c(c6ccccc64)CCC=C5)cc3)cc2)c2ccccc12
• InChI: InChI=1S/C40H36N2/c1-4-5-6-13-29-28-41(37-17-10-7-14-34(29)37)32-24-20-30(21-25-32)40(2,3)31-22-26-33(27-23-31)42-38-18-11-8-15-35(38)36-16-9-12-19-39(36)42/h4-8,10-15,17-28H,9,16H2,1-3H3/b5-4-,13-6-
• InChIKey: VNMXDTMYANHVCX-YIDBNINZSA-N
• XLogP: 10.45
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	10.45
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 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole?

The IUPAC name of 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole (CID 89217850) is 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole.

What is the SMILES notation for 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole?

The canonical SMILES for 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole is C/C=C\C=C/c1cn(-c2ccc(C(C)(C)c3ccc(-n4c5c(c6ccccc64)CCC=C5)cc3)cc2)c2ccccc12.

What is the InChIKey of 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole?

The InChIKey is VNMXDTMYANHVCX-YIDBNINZSA-N. The full InChI is InChI=1S/C40H36N2/c1-4-5-6-13-29-28-41(37-17-10-7-14-34(29)37)32-24-20-30(21-25-32)40(2,3)31-22-26-33(27-23-31)42-38-18-11-8-15-35(38)36-16-9-12-19-39(36)42/h4-8,10-15,17-28H,9,16H2,1-3H3/b5-4-,13-6-.

What are the key properties of 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole?

9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole has a molecular weight of 544.74 g/mol, XLogP of 10.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-[4-[3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]propan-2-yl]phenyl]-3,4-dihydrocarbazole is sourced from PubChem (CID 89217850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).