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

C43H28N2 — CID 169070258

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

2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169070258) has the molecular formula C43H28N2 and a molecular weight of 592.83 g/mol. Its IUPAC name is 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• PubChem CID: 169070258
• Molecular Formula: C43H28N2
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.35
• IUPAC Name: 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c(-c3cccc(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c3)nc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C43H28N2/c1-2-17-34(18-3-1)45-40-24-11-10-23-39(40)44-43(45)33-16-12-15-31(28-33)41-35-19-6-8-21-37(35)42(38-22-9-7-20-36(38)41)32-26-25-29-13-4-5-14-30(29)27-32/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,13D,14D,17D,18D,19D,20D,21D,22D,25D,26D,27D
• InChIKey: HFBUZPXNXFVACY-XFYPXOJWSA-N
• XLogP: 11.49
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	11.49
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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The IUPAC name of 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169070258) is 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

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

The canonical SMILES for 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-n2c(-c3cccc(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c3)nc3ccccc32)c([2H])c1[2H].

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

The InChIKey is HFBUZPXNXFVACY-XFYPXOJWSA-N. The full InChI is InChI=1S/C43H28N2/c1-2-17-34(18-3-1)45-40-24-11-10-23-39(40)44-43(45)33-16-12-15-31(28-33)41-35-19-6-8-21-37(35)42(38-22-9-7-20-36(38)41)32-26-25-29-13-4-5-14-30(29)27-32/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,13D,14D,17D,18D,19D,20D,21D,22D,25D,26D,27D.

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

2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 592.83 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169070258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).