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

C34H24N2 — CID 169070458

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

2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169070458) has the molecular formula C34H24N2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169070458
• Molecular Formula: C34H24N2
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.28
• IUPAC Name: 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-n4c(C)nc5ccccc54)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C34H24N2/c1-23-35-31-20-9-10-21-32(31)36(23)26-15-11-14-25(22-26)34-29-18-7-5-16-27(29)33(24-12-3-2-4-13-24)28-17-6-8-19-30(28)34/h2-22H,1H3/i2D,3D,4D,5D,6D,7D,8D,12D,13D,16D,17D,18D,19D
• InChIKey: ZZSVZDWWSXYNSO-BHKIZBLVSA-N
• XLogP: 8.97
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	8.97
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-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole (CID 169070458) is 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-n4c(C)nc5ccccc54)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is ZZSVZDWWSXYNSO-BHKIZBLVSA-N. The full InChI is InChI=1S/C34H24N2/c1-23-35-31-20-9-10-21-32(31)36(23)26-15-11-14-25(22-26)34-29-18-7-5-16-27(29)33(24-12-3-2-4-13-24)28-17-6-8-19-30(28)34/h2-22H,1H3/i2D,3D,4D,5D,6D,7D,8D,12D,13D,16D,17D,18D,19D.

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

2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 473.66 g/mol, XLogP of 8.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169070458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).