1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole

C57H36N2 — CID 89280025

About 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole

1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole (PubChem CID 89280025) has the molecular formula C57H36N2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole
• PubChem CID: 89280025
• Molecular Formula: C57H36N2
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.29
• IUPAC Name: 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole
• SMILES: c1ccc(-c2nc3ccccc3n2-c2cccc(-c3ccc4c(c3)c(-c3cccc5ccccc35)cc3c5ccccc5c(-c5cccc6ccccc56)cc43)c2)cc1
• InChI: InChI=1S/C57H36N2/c1-2-17-39(18-3-1)57-58-55-29-10-11-30-56(55)59(57)42-22-12-21-40(33-42)41-31-32-49-50(34-41)52(46-28-14-20-38-16-5-7-24-44(38)46)36-53-48-26-9-8-25-47(48)51(35-54(49)53)45-27-13-19-37-15-4-6-23-43(37)45/h1-36H
• InChIKey: JTHPWDFIZHQGDD-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole?

The IUPAC name of 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole (CID 89280025) is 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole.

What is the SMILES notation for 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole?

The canonical SMILES for 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole is c1ccc(-c2nc3ccccc3n2-c2cccc(-c3ccc4c(c3)c(-c3cccc5ccccc35)cc3c5ccccc5c(-c5cccc6ccccc56)cc43)c2)cc1.

What is the InChIKey of 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole?

The InChIKey is JTHPWDFIZHQGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2/c1-2-17-39(18-3-1)57-58-55-29-10-11-30-56(55)59(57)42-22-12-21-40(33-42)41-31-32-49-50(34-41)52(46-28-14-20-38-16-5-7-24-44(38)46)36-53-48-26-9-8-25-47(48)51(35-54(49)53)45-27-13-19-37-15-4-6-23-43(37)45/h1-36H.

What are the key properties of 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole?

1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole has a molecular weight of 748.93 g/mol, XLogP of 15.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,12-dinaphthalen-1-ylchrysen-2-yl)phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 89280025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).