4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline

C56H37N3 — CID 70958726

About 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline

4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline (PubChem CID 70958726) has the molecular formula C56H37N3 and a molecular weight of 751.93 g/mol. Its IUPAC name is 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline.

Molecular Properties

• Compound Name: 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline
• PubChem CID: 70958726
• Molecular Formula: C56H37N3
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.30
• IUPAC Name: 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4cc(-c5ccc(-c6ccccc6)cc5)c5ccccc5c4n3)cc2)cc1
• InChI: InChI=1S/C56H37N3/c1-4-14-38(15-5-1)40-24-28-42(29-25-40)49-36-51-50(43-30-34-45(35-31-43)56-58-52-22-12-13-23-54(52)59(56)46-18-8-3-9-19-46)37-53(57-55(51)48-21-11-10-20-47(48)49)44-32-26-41(27-33-44)39-16-6-2-7-17-39/h1-37H
• InChIKey: LVFANWAUEGYBCC-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline?

The IUPAC name of 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline (CID 70958726) is 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline.

What is the SMILES notation for 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline?

The canonical SMILES for 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4cc(-c5ccc(-c6ccccc6)cc5)c5ccccc5c4n3)cc2)cc1.

What is the InChIKey of 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline?

The InChIKey is LVFANWAUEGYBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N3/c1-4-14-38(15-5-1)40-24-28-42(29-25-40)49-36-51-50(43-30-34-45(35-31-43)56-58-52-22-12-13-23-54(52)59(56)46-18-8-3-9-19-46)37-53(57-55(51)48-21-11-10-20-47(48)49)44-32-26-41(27-33-44)39-16-6-2-7-17-39/h1-37H.

What are the key properties of 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline?

4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline has a molecular weight of 751.93 g/mol, XLogP of 14.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline is sourced from PubChem (CID 70958726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).