1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole

C48H34N2 — CID 170235644

About 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole

1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole (PubChem CID 170235644) has the molecular formula C48H34N2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
• PubChem CID: 170235644
• Molecular Formula: C48H34N2
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.27
• IUPAC Name: 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccccc4-n4c(-c5ccccc5)nc5ccccc54)c4ccccc34)cc21
• InChI: InChI=1S/C48H34N2/c1-48(2)40-24-12-10-18-33(40)34-29-28-32(30-41(34)48)45-35-19-6-8-21-37(35)46(38-22-9-7-20-36(38)45)39-23-11-14-26-43(39)50-44-27-15-13-25-42(44)49-47(50)31-16-4-3-5-17-31/h3-30H,1-2H3
• InChIKey: XUBVMZHNNOTFLQ-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	12.64
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 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

The IUPAC name of 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole (CID 170235644) is 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

What is the SMILES notation for 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

The canonical SMILES for 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccccc4-n4c(-c5ccccc5)nc5ccccc54)c4ccccc34)cc21.

What is the InChIKey of 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

The InChIKey is XUBVMZHNNOTFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2/c1-48(2)40-24-12-10-18-33(40)34-29-28-32(30-41(34)48)45-35-19-6-8-21-37(35)46(38-22-9-7-20-36(38)45)39-23-11-14-26-43(39)50-44-27-15-13-25-42(44)49-47(50)31-16-4-3-5-17-31/h3-30H,1-2H3.

What are the key properties of 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole has a molecular weight of 638.81 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 170235644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).