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

C38H26N2 — CID 169070907

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

2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169070907) has the molecular formula C38H26N2 and a molecular weight of 525.73 g/mol. Its IUPAC name is 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169070907
• Molecular Formula: C38H26N2
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.30
• IUPAC Name: 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-n4c(C)nc5ccccc54)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C38H26N2/c1-25-39-34-22-9-11-24-36(34)40(25)35-23-10-8-20-33(35)38-31-18-6-4-16-29(31)37(30-17-5-7-19-32(30)38)28-21-12-14-26-13-2-3-15-27(26)28/h2-24H,1H3/i2D,3D,4D,5D,6D,7D,12D,13D,14D,15D,16D,17D,18D,19D,21D
• InChIKey: LUZPKVLHDQMUJQ-PFBDOQODSA-N
• XLogP: 10.13
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	10.13
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-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole (CID 169070907) is 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-n4c(C)nc5ccccc54)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is LUZPKVLHDQMUJQ-PFBDOQODSA-N. The full InChI is InChI=1S/C38H26N2/c1-25-39-34-22-9-11-24-36(34)40(25)35-23-10-8-20-33(35)38-31-18-6-4-16-29(31)37(30-17-5-7-19-32(30)38)28-21-12-14-26-13-2-3-15-27(26)28/h2-24H,1H3/i2D,3D,4D,5D,6D,7D,12D,13D,14D,15D,16D,17D,18D,19D,21D.

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

2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 525.73 g/mol, XLogP of 10.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169070907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).