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

C45H30N2 — CID 169071978

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

2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169071978) has the molecular formula C45H30N2 and a molecular weight of 616.86 g/mol. Its IUPAC name is 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• PubChem CID: 169071978
• Molecular Formula: C45H30N2
• Molecular Weight: 616.86 g/mol
• Exact Mass: 616.35
• IUPAC Name: 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-c4nc5ccccc5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H30N2/c1-3-16-31(17-4-1)32-18-15-19-33(30-32)43-35-22-7-9-24-37(35)44(38-25-10-8-23-36(38)43)39-26-11-12-27-40(39)45-46-41-28-13-14-29-42(41)47(45)34-20-5-2-6-21-34/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,16D,17D,20D,21D,22D,23D,24D,25D
• InChIKey: GHRHRWQXNAOCSD-MSODERNVSA-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	616.86
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 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The IUPAC name of 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169071978) is 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

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

The canonical SMILES for 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-c4nc5ccccc5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H].

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

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

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

2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 616.86 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 2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169071978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).