1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline

C66H42N4 — CID 121401887

About 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline

1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline (PubChem CID 121401887) has the molecular formula C66H42N4 and a molecular weight of 891.09 g/mol. Its IUPAC name is 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline.

Molecular Properties

• Compound Name: 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline
• PubChem CID: 121401887
• Molecular Formula: C66H42N4
• Molecular Weight: 891.09 g/mol
• Exact Mass: 890.34
• IUPAC Name: 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6cc(-c8ccccc8)ccc6n7-c6ccccc6)ccc54)c4c(ccc5ccccc54)n3)cc2)cc1
• InChI: InChI=1S/C66H42N4/c1-5-15-43(16-6-1)46-25-27-48(28-26-46)65-67-59-34-29-47-21-13-14-24-54(47)64(59)66(68-65)70-62-37-31-50(45-19-9-3-10-20-45)40-57(62)58-42-52(33-38-63(58)70)51-32-36-61-56(41-51)55-39-49(44-17-7-2-8-18-44)30-35-60(55)69(61)53-22-11-4-12-23-53/h1-42H
• InChIKey: PQRRVAAUSTXLED-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.09
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline?

The IUPAC name of 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline (CID 121401887) is 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline.

What is the SMILES notation for 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline?

The canonical SMILES for 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline is c1ccc(-c2ccc(-c3nc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6cc(-c8ccccc8)ccc6n7-c6ccccc6)ccc54)c4c(ccc5ccccc54)n3)cc2)cc1.

What is the InChIKey of 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline?

The InChIKey is PQRRVAAUSTXLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N4/c1-5-15-43(16-6-1)46-25-27-48(28-26-46)65-67-59-34-29-47-21-13-14-24-54(47)64(59)66(68-65)70-62-37-31-50(45-19-9-3-10-20-45)40-57(62)58-42-52(33-38-63(58)70)51-32-36-61-56(41-51)55-39-49(44-17-7-2-8-18-44)30-35-60(55)69(61)53-22-11-4-12-23-53/h1-42H.

What are the key properties of 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline?

1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline has a molecular weight of 891.09 g/mol, XLogP of 17.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline is sourced from PubChem (CID 121401887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).