3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium

C33H31N2O+ — CID 163615129

About 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium

3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium (PubChem CID 163615129) has the molecular formula C33H31N2O+ and a molecular weight of 476.65 g/mol. Its IUPAC name is 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium
• PubChem CID: 163615129
• Molecular Formula: C33H31N2O+
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.27
• IUPAC Name: 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C)c(C5CCCC5)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/C33H31N2O/c1-20-15-16-25-26-17-18-27(34-4)31(24-11-7-6-8-12-24)33(26)36-32(25)30(20)28-19-21(2)29(22(3)35(28)5)23-13-9-10-14-23/h6-8,11-12,15-19,23H,9-10,13-14H2,1-3,5H3/q+1/i6D,7D,8D,11D,12D
• InChIKey: GYUGTLHGTXZOFX-FQGWPHPPSA-N
• XLogP: 8.88
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium?

The IUPAC name of 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium (CID 163615129) is 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium.

What is the SMILES notation for 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium?

The canonical SMILES for 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium is [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C)c(C5CCCC5)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].

What is the InChIKey of 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium?

The InChIKey is GYUGTLHGTXZOFX-FQGWPHPPSA-N. The full InChI is InChI=1S/C33H31N2O/c1-20-15-16-25-26-17-18-27(34-4)31(24-11-7-6-8-12-24)33(26)36-32(25)30(20)28-19-21(2)29(22(3)35(28)5)23-13-9-10-14-23/h6-8,11-12,15-19,23H,9-10,13-14H2,1-3,5H3/q+1/i6D,7D,8D,11D,12D.

What are the key properties of 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium?

3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium has a molecular weight of 476.65 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium is sourced from PubChem (CID 163615129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).