2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole

C54H34N4 — CID 90362628

About 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole

2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole (PubChem CID 90362628) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole
• PubChem CID: 90362628
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole
• SMILES: c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccc5cc(-c6ccc(-n7c(-c8ccccc8)nc8ccccc87)cc6)cc6ccc(c3)c4c56)cc2)cc1
• InChI: InChI=1S/C54H34N4/c1-3-11-37(12-4-1)53-55-47-15-7-9-17-49(47)57(53)45-27-23-35(24-28-45)43-31-39-19-21-41-33-44(34-42-22-20-40(32-43)51(39)52(41)42)36-25-29-46(30-26-36)58-50-18-10-8-16-48(50)56-54(58)38-13-5-2-6-14-38/h1-34H
• InChIKey: HHAMAKQIZHORIC-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.93
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 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole?

The IUPAC name of 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole (CID 90362628) is 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole.

What is the SMILES notation for 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole?

The canonical SMILES for 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccc5cc(-c6ccc(-n7c(-c8ccccc8)nc8ccccc87)cc6)cc6ccc(c3)c4c56)cc2)cc1.

What is the InChIKey of 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole?

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

What are the key properties of 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole?

2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole has a molecular weight of 738.89 g/mol, XLogP of 13.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole is sourced from PubChem (CID 90362628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).