1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline

C54H34N4 — CID 121401885

About 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline

1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline (PubChem CID 121401885) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline.

Molecular Properties

• Compound Name: 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline
• PubChem CID: 121401885
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c4c(ccc5ccccc54)n3)cc2)cc1
• InChI: InChI=1S/C54H34N4/c1-3-13-35(14-4-1)36-23-25-38(26-24-36)53-55-47-31-28-37-15-7-8-18-42(37)52(47)54(56-53)58-49-22-12-9-19-43(49)45-30-27-40(34-51(45)58)39-29-32-50-46(33-39)44-20-10-11-21-48(44)57(50)41-16-5-2-6-17-41/h1-34H
• InChIKey: RQZVVWIUBDECPF-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.98
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-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline?

The IUPAC name of 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline (CID 121401885) is 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline.

What is the SMILES notation for 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline?

The canonical SMILES for 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c4c(ccc5ccccc54)n3)cc2)cc1.

What is the InChIKey of 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline?

The InChIKey is RQZVVWIUBDECPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-13-35(14-4-1)36-23-25-38(26-24-36)53-55-47-31-28-37-15-7-8-18-42(37)52(47)54(56-53)58-49-22-12-9-19-43(49)45-30-27-40(34-51(45)58)39-29-32-50-46(33-39)44-20-10-11-21-48(44)57(50)41-16-5-2-6-17-41/h1-34H.

What are the key properties of 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline?

1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline has a molecular weight of 738.89 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline is sourced from PubChem (CID 121401885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).