9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole

C46H29N — CID 126633118

About 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole

9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole (PubChem CID 126633118) has the molecular formula C46H29N and a molecular weight of 595.75 g/mol. Its IUPAC name is 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole
• PubChem CID: 126633118
• Molecular Formula: C46H29N
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.23
• IUPAC Name: 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole
• SMILES: c1ccc(-c2cccc3cc4c5ccccc5c5ccccc5c4cc23)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C46H29N/c1-4-18-34(38-21-7-10-25-44(38)47-45-26-11-8-22-39(45)40-23-9-12-27-46(40)47)33(17-1)35-24-13-14-30-28-42-36-19-5-2-15-31(36)32-16-3-6-20-37(32)43(42)29-41(30)35/h1-29H
• InChIKey: ZSDCIAXHCONRBL-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole?

The IUPAC name of 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole (CID 126633118) is 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole.

What is the SMILES notation for 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole?

The canonical SMILES for 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole is c1ccc(-c2cccc3cc4c5ccccc5c5ccccc5c4cc23)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole?

The InChIKey is ZSDCIAXHCONRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N/c1-4-18-34(38-21-7-10-25-44(38)47-45-26-11-8-22-39(45)40-23-9-12-27-46(40)47)33(17-1)35-24-13-14-30-28-42-36-19-5-2-15-31(36)32-16-3-6-20-37(32)43(42)29-41(30)35/h1-29H.

What are the key properties of 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole?

9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole has a molecular weight of 595.75 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole is sourced from PubChem (CID 126633118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).