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

C39H26N2 — CID 169070172

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

2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole (PubChem CID 169070172) has the molecular formula C39H26N2 and a molecular weight of 527.68 g/mol. Its IUPAC name is 2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
• PubChem CID: 169070172
• Molecular Formula: C39H26N2
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3nc4ccccc4n3-c3ccccc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H]
• InChI: InChI=1S/C39H26N2/c1-4-14-27(15-5-1)29-24-25-33-34(26-29)37(28-16-6-2-7-17-28)31-20-10-11-21-32(31)38(33)39-40-35-22-12-13-23-36(35)41(39)30-18-8-3-9-19-30/h1-26H/i2D,6D,7D,16D,17D
• InChIKey: CEPZMCDWXDSRAO-ROBRBGAESA-N
• XLogP: 10.33
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	10.33
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-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole (CID 169070172) is 2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole.

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

The canonical SMILES for 2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3nc4ccccc4n3-c3ccccc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H].

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

The InChIKey is CEPZMCDWXDSRAO-ROBRBGAESA-N. The full InChI is InChI=1S/C39H26N2/c1-4-14-27(15-5-1)29-24-25-33-34(26-29)37(28-16-6-2-7-17-28)31-20-10-11-21-32(31)38(33)39-40-35-22-12-13-23-36(35)41(39)30-18-8-3-9-19-30/h1-26H/i2D,6D,7D,16D,17D.

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

2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole has a molecular weight of 527.68 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 169070172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).