1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole

C45H30N2 — CID 169070276

About 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole

1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole (PubChem CID 169070276) has the molecular formula C45H30N2 and a molecular weight of 603.78 g/mol. Its IUPAC name is 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
• PubChem CID: 169070276
• Molecular Formula: C45H30N2
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.27
• IUPAC Name: 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccccc4-n4c(-c5ccccc5)nc5ccccc54)c4ccccc34)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C45H30N2/c1-3-15-31(16-4-1)32-27-29-33(30-28-32)43-35-19-7-9-21-37(35)44(38-22-10-8-20-36(38)43)39-23-11-13-25-41(39)47-42-26-14-12-24-40(42)46-45(47)34-17-5-2-6-18-34/h1-30H/i1D,3D,4D,15D,16D
• InChIKey: RNVHQKLFVVRMLA-HKAAOZRYSA-N
• XLogP: 12.00
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	12.00
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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

The IUPAC name of 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole (CID 169070276) is 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

What is the SMILES notation for 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

The canonical SMILES for 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccccc4-n4c(-c5ccccc5)nc5ccccc54)c4ccccc34)cc2)c([2H])c1[2H].

What is the InChIKey of 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

The InChIKey is RNVHQKLFVVRMLA-HKAAOZRYSA-N. The full InChI is InChI=1S/C45H30N2/c1-3-15-31(16-4-1)32-27-29-33(30-28-32)43-35-19-7-9-21-37(35)44(38-22-10-8-20-36(38)43)39-23-11-13-25-41(39)47-42-26-14-12-24-40(42)46-45(47)34-17-5-2-6-18-34/h1-30H/i1D,3D,4D,15D,16D.

What are the key properties of 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole has a molecular weight of 603.78 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 169070276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).