1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole

C39H26N2 — CID 169071303

About 1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole

1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole (PubChem CID 169071303) has the molecular formula C39H26N2 and a molecular weight of 535.73 g/mol. Its IUPAC name is 1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
• PubChem CID: 169071303
• Molecular Formula: C39H26N2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.29
• IUPAC Name: 1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3-n3c(-c4ccccc4)nc4ccccc43)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C39H26N2/c1-3-15-27(16-4-1)37-29-19-7-9-21-31(29)38(32-22-10-8-20-30(32)37)33-23-11-13-25-35(33)41-36-26-14-12-24-34(36)40-39(41)28-17-5-2-6-18-28/h1-26H/i1D,3D,4D,7D,8D,9D,10D,15D,16D,19D,20D,21D,22D
• InChIKey: NUJFGPPBRRTWGU-DHVXCUGHSA-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	535.73
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 1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

The IUPAC name of 1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole (CID 169071303) is 1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

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

The canonical SMILES for 1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3-n3c(-c4ccccc4)nc4ccccc43)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is NUJFGPPBRRTWGU-DHVXCUGHSA-N. The full InChI is InChI=1S/C39H26N2/c1-3-15-27(16-4-1)37-29-19-7-9-21-31(29)38(32-22-10-8-20-30(32)37)33-23-11-13-25-35(33)41-36-26-14-12-24-34(36)40-39(41)28-17-5-2-6-18-28/h1-26H/i1D,3D,4D,7D,8D,9D,10D,15D,16D,19D,20D,21D,22D.

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

1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole has a molecular weight of 535.73 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 1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 169071303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).