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

C54H34N4 — CID 121401848

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

1-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline (PubChem CID 121401848) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 1-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline.

Molecular Properties

• Compound Name: 1-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline
• PubChem CID: 121401848
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 1-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline
• SMILES: c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc43)nc3ccc4ccccc4c23)cc1
• InChI: InChI=1S/C54H34N4/c1-3-16-36(17-4-1)53-52-40-20-8-7-15-35(40)29-32-46(52)55-54(56-53)45-23-11-14-26-49(45)58-48-25-13-10-22-42(48)44-31-28-38(34-51(44)58)37-27-30-43-41-21-9-12-24-47(41)57(50(43)33-37)39-18-5-2-6-19-39/h1-34H
• InChIKey: LWDWCLXIUUPTBW-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-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline?

The IUPAC name of 1-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline (CID 121401848) is 1-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline.

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

The canonical SMILES for 1-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc43)nc3ccc4ccccc4c23)cc1.

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

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

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

1-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]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-phenyl-3-[2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline is sourced from PubChem (CID 121401848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).