2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole

C52H36N2 — CID 170236221

About 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole

2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole (PubChem CID 170236221) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole
• PubChem CID: 170236221
• Molecular Formula: C52H36N2
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.29
• IUPAC Name: 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6n5-c5cccc6ccccc56)cc4)c4ccccc34)cc21
• InChI: InChI=1S/C52H36N2/c1-52(2)44-22-10-9-17-38(44)39-31-30-36(32-45(39)52)50-42-20-7-5-18-40(42)49(41-19-6-8-21-43(41)50)34-26-28-35(29-27-34)51-53-46-23-11-12-24-48(46)54(51)47-25-13-15-33-14-3-4-16-37(33)47/h3-32H,1-2H3
• InChIKey: BVDJSMSIOAKMEY-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	13.79
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-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole?

The IUPAC name of 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole (CID 170236221) is 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole.

What is the SMILES notation for 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole?

The canonical SMILES for 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6n5-c5cccc6ccccc56)cc4)c4ccccc34)cc21.

What is the InChIKey of 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole?

The InChIKey is BVDJSMSIOAKMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c1-52(2)44-22-10-9-17-38(44)39-31-30-36(32-45(39)52)50-42-20-7-5-18-40(42)49(41-19-6-8-21-43(41)50)34-26-28-35(29-27-34)51-53-46-23-11-12-24-48(46)54(51)47-25-13-15-33-14-3-4-16-37(33)47/h3-32H,1-2H3.

What are the key properties of 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole?

2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole has a molecular weight of 688.87 g/mol, XLogP of 13.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole is sourced from PubChem (CID 170236221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).