1-[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]-2-(trideuteriomethyl)benzimidazole

C38H26N2 — CID 169070166

About 1-[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]-2-(trideuteriomethyl)benzimidazole

1-[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]-2-(trideuteriomethyl)benzimidazole (PubChem CID 169070166) has the molecular formula C38H26N2 and a molecular weight of 528.75 g/mol. Its IUPAC name is 1-[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]-2-(trideuteriomethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[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]-2-(trideuteriomethyl)benzimidazole
• PubChem CID: 169070166
• Molecular Formula: C38H26N2
• Molecular Weight: 528.75 g/mol
• Exact Mass: 528.32
• IUPAC Name: 1-[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]-2-(trideuteriomethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-n5c(C([2H])([2H])[2H])nc6ccccc65)c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C38H26N2/c1-25-39-35-19-8-9-20-36(35)40(25)30-14-10-13-28(24-30)37-31-15-4-6-17-33(31)38(34-18-7-5-16-32(34)37)29-22-21-26-11-2-3-12-27(26)23-29/h2-24H,1H3/i1D3,2D,3D,4D,5D,6D,7D,11D,12D,15D,16D,17D,18D,21D,22D,23D
• InChIKey: CXFWEIYKCMDNGN-BKDJCAABSA-N
• XLogP: 10.13
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.75
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 1-[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]-2-(trideuteriomethyl)benzimidazole?

The IUPAC name of 1-[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]-2-(trideuteriomethyl)benzimidazole (CID 169070166) is 1-[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]-2-(trideuteriomethyl)benzimidazole.

What is the SMILES notation for 1-[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]-2-(trideuteriomethyl)benzimidazole?

The canonical SMILES for 1-[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]-2-(trideuteriomethyl)benzimidazole is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-n5c(C([2H])([2H])[2H])nc6ccccc65)c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 1-[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]-2-(trideuteriomethyl)benzimidazole?

The InChIKey is CXFWEIYKCMDNGN-BKDJCAABSA-N. The full InChI is InChI=1S/C38H26N2/c1-25-39-35-19-8-9-20-36(35)40(25)30-14-10-13-28(24-30)37-31-15-4-6-17-33(31)38(34-18-7-5-16-32(34)37)29-22-21-26-11-2-3-12-27(26)23-29/h2-24H,1H3/i1D3,2D,3D,4D,5D,6D,7D,11D,12D,15D,16D,17D,18D,21D,22D,23D.

What are the key properties of 1-[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]-2-(trideuteriomethyl)benzimidazole?

1-[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]-2-(trideuteriomethyl)benzimidazole has a molecular weight of 528.75 g/mol, XLogP of 10.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-2-(trideuteriomethyl)benzimidazole is sourced from PubChem (CID 169070166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).