1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol

C45H36N2O — CID 168843828

About 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol

1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol (PubChem CID 168843828) has the molecular formula C45H36N2O and a molecular weight of 620.80 g/mol. Its IUPAC name is 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol
• PubChem CID: 168843828
• Molecular Formula: C45H36N2O
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.28
• IUPAC Name: 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol
• SMILES: Cc1cc(C)cc(-n2c(-c3c(O)c(C/C=C/Cc4cc(-c5ccccc5)cc5ccccc45)cc4ccccc34)nc3ccccc32)c1
• InChI: InChI=1S/C45H36N2O/c1-30-24-31(2)26-38(25-30)47-42-23-13-12-22-41(42)46-45(47)43-40-21-11-9-18-35(40)27-36(44(43)48)19-7-6-16-33-28-37(32-14-4-3-5-15-32)29-34-17-8-10-20-39(33)34/h3-15,17-18,20-29,48H,16,19H2,1-2H3/b7-6+
• InChIKey: LPVLVQCWVMQRCP-VOTSOKGWSA-N
• XLogP: 11.33
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol?

The IUPAC name of 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol (CID 168843828) is 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol.

What is the SMILES notation for 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol?

The canonical SMILES for 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol is Cc1cc(C)cc(-n2c(-c3c(O)c(C/C=C/Cc4cc(-c5ccccc5)cc5ccccc45)cc4ccccc34)nc3ccccc32)c1.

What is the InChIKey of 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol?

The InChIKey is LPVLVQCWVMQRCP-VOTSOKGWSA-N. The full InChI is InChI=1S/C45H36N2O/c1-30-24-31(2)26-38(25-30)47-42-23-13-12-22-41(42)46-45(47)43-40-21-11-9-18-35(40)27-36(44(43)48)19-7-6-16-33-28-37(32-14-4-3-5-15-32)29-34-17-8-10-20-39(33)34/h3-15,17-18,20-29,48H,16,19H2,1-2H3/b7-6+.

What are the key properties of 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol?

1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol has a molecular weight of 620.80 g/mol, XLogP of 11.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-dimethylphenyl)benzimidazol-2-yl]-3-[(E)-4-(3-phenylnaphthalen-1-yl)but-2-enyl]naphthalen-2-ol is sourced from PubChem (CID 168843828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).