2-[4-[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 169070043

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

2-[4-[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 169070043) has the molecular formula C43H28N2 and a molecular weight of 584.78 g/mol. Its IUPAC name is 2-[4-[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-[4-[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: 169070043
• Molecular Formula: C43H28N2
• Molecular Weight: 584.78 g/mol
• Exact Mass: 584.30
• IUPAC Name: 2-[4-[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(-c3ccc(-c4c5ccccc5c(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])c5ccccc45)cc3)nc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C43H28N2/c1-2-14-34(15-3-1)45-40-21-11-10-20-39(40)44-43(45)31-25-23-30(24-26-31)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)33-27-22-29-12-4-5-13-32(29)28-33/h1-28H/i1D,2D,3D,4D,5D,12D,13D,14D,15D,22D,27D,28D
• InChIKey: MCNJVPRHIXCHLM-MOFLFXFYSA-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	584.78
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-[4-[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-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169070043) is 2-[4-[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-[4-[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-[4-[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(-c3ccc(-c4c5ccccc5c(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])c5ccccc45)cc3)nc3ccccc32)c([2H])c1[2H].

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

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

2-[4-[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 584.78 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-[4-[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 169070043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).