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

C45H30N2 — CID 169070489

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

1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169070489) has the molecular formula C45H30N2 and a molecular weight of 613.84 g/mol. Its IUPAC name is 1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• PubChem CID: 169070489
• Molecular Formula: C45H30N2
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.34
• IUPAC Name: 1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc(-n5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc6ccccc65)cc4)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/C45H30N2/c1-4-14-32(15-5-1)43-37-20-10-11-21-38(37)44(33-16-6-2-7-17-33)40-30-35(26-29-39(40)43)31-24-27-36(28-25-31)47-42-23-13-12-22-41(42)46-45(47)34-18-8-3-9-19-34/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,14D,15D,16D,17D,18D,19D
• InChIKey: KUGBRINWZLTAIR-FDBMHCAQSA-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	613.84
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-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The IUPAC name of 1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169070489) is 1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

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

The canonical SMILES for 1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccc(-n5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc6ccccc65)cc4)ccc23)c([2H])c1[2H].

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

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

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

1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 613.84 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-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169070489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).