2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole

C44H32N2 — CID 155396343

About 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole

2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 155396343) has the molecular formula C44H32N2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 155396343
• Molecular Formula: C44H32N2
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.26
• IUPAC Name: 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• SMILES: CC12C=CC=CC1C=C(c1c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c3ccccc13)C=C2
• InChI: InChI=1S/C44H32N2/c1-44-27-12-11-13-33(44)29-32(26-28-44)42-37-18-7-5-16-35(37)41(36-17-6-8-19-38(36)42)30-22-24-31(25-23-30)43-45-39-20-9-10-21-40(39)46(43)34-14-3-2-4-15-34/h2-29,33H,1H3
• InChIKey: WMCADQLLDIAZNR-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (CID 155396343) is 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is CC12C=CC=CC1C=C(c1c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c3ccccc13)C=C2.

What is the InChIKey of 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The InChIKey is WMCADQLLDIAZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2/c1-44-27-12-11-13-33(44)29-32(26-28-44)42-37-18-7-5-16-35(37)41(36-17-6-8-19-38(36)42)30-22-24-31(25-23-30)43-45-39-20-9-10-21-40(39)46(43)34-14-3-2-4-15-34/h2-29,33H,1H3.

What are the key properties of 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 588.75 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 155396343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).