5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole

C41H30N2 — CID 144661617

About 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole

5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole (PubChem CID 144661617) has the molecular formula C41H30N2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole.

Molecular Properties

• Compound Name: 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole
• PubChem CID: 144661617
• Molecular Formula: C41H30N2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.24
• IUPAC Name: 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole
• SMILES: C=C/C=C\C(=C/C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)[nH]c4ccccc45)c4ccccc4c32)cc1
• InChI: InChI=1S/C41H30N2/c1-3-5-12-27(4-2)28-19-22-30(23-20-28)43-40-18-11-9-15-34(40)37-26-36(31-13-6-7-16-35(31)41(37)43)29-21-24-33-32-14-8-10-17-38(32)42-39(33)25-29/h3-26,42H,1H2,2H3/b12-5-,27-4+
• InChIKey: CNZPMZZBLARCNO-YECVHHOXSA-N
• XLogP: 11.38
• TPSA: 20.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	1
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 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole?

The IUPAC name of 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole (CID 144661617) is 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole.

What is the SMILES notation for 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole?

The canonical SMILES for 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole is C=C/C=C\C(=C/C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)[nH]c4ccccc45)c4ccccc4c32)cc1.

What is the InChIKey of 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole?

The InChIKey is CNZPMZZBLARCNO-YECVHHOXSA-N. The full InChI is InChI=1S/C41H30N2/c1-3-5-12-27(4-2)28-19-22-30(23-20-28)43-40-18-11-9-15-34(40)37-26-36(31-13-6-7-16-35(31)41(37)43)29-21-24-33-32-14-8-10-17-38(32)42-39(33)25-29/h3-26,42H,1H2,2H3/b12-5-,27-4+.

What are the key properties of 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole?

5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole has a molecular weight of 550.71 g/mol, XLogP of 11.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9H-carbazol-2-yl)-11-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzo[a]carbazole is sourced from PubChem (CID 144661617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).