2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium

C31H29N2O+ — CID 163935112

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

2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium (PubChem CID 163935112) has the molecular formula C31H29N2O+ and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium
• PubChem CID: 163935112
• Molecular Formula: C31H29N2O+
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.26
• IUPAC Name: 2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(CC(C)C)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/C31H29N2O/c1-19(2)16-22-17-21(4)33(6)27(18-22)28-20(3)12-13-24-25-14-15-26(32-5)29(31(25)34-30(24)28)23-10-8-7-9-11-23/h7-15,17-19H,16H2,1-4,6H3/q+1/i7D,8D,9D,10D,11D
• InChIKey: HMWHHERYFCJEKQ-RAGZBHKVSA-N
• XLogP: 8.11
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	8.11
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 2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium?

The IUPAC name of 2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium (CID 163935112) is 2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium.

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

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

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

The InChIKey is HMWHHERYFCJEKQ-RAGZBHKVSA-N. The full InChI is InChI=1S/C31H29N2O/c1-19(2)16-22-17-21(4)33(6)27(18-22)28-20(3)12-13-24-25-14-15-26(32-5)29(31(25)34-30(24)28)23-10-8-7-9-11-23/h7-15,17-19H,16H2,1-4,6H3/q+1/i7D,8D,9D,10D,11D.

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

2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium has a molecular weight of 450.62 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium is sourced from PubChem (CID 163935112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).