1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole

C47H30N2 — CID 169070654

About 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole

1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole (PubChem CID 169070654) has the molecular formula C47H30N2 and a molecular weight of 630.82 g/mol. Its IUPAC name is 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
• PubChem CID: 169070654
• Molecular Formula: C47H30N2
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.29
• IUPAC Name: 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4nc5ccccc5n4-c4cccc5ccccc45)cc3)c2c1[2H]
• InChI: InChI=1S/C47H30N2/c1-2-14-35-30-36(29-24-31(35)12-1)46-40-19-7-5-17-38(40)45(39-18-6-8-20-41(39)46)33-25-27-34(28-26-33)47-48-42-21-9-10-22-44(42)49(47)43-23-11-15-32-13-3-4-16-37(32)43/h1-30H/i5D,6D,7D,8D,17D,18D,19D,20D
• InChIKey: POLBUOUWXCZLJV-LJHRBXIWSA-N
• XLogP: 12.64
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
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-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole?

The IUPAC name of 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole (CID 169070654) is 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole.

What is the SMILES notation for 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole?

The canonical SMILES for 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4nc5ccccc5n4-c4cccc5ccccc45)cc3)c2c1[2H].

What is the InChIKey of 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole?

The InChIKey is POLBUOUWXCZLJV-LJHRBXIWSA-N. The full InChI is InChI=1S/C47H30N2/c1-2-14-35-30-36(29-24-31(35)12-1)46-40-19-7-5-17-38(40)45(39-18-6-8-20-41(39)46)33-25-27-34(28-26-33)47-48-42-21-9-10-22-44(42)49(47)43-23-11-15-32-13-3-4-16-37(32)43/h1-30H/i5D,6D,7D,8D,17D,18D,19D,20D.

What are the key properties of 1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole?

1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole has a molecular weight of 630.82 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-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole is sourced from PubChem (CID 169070654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).