5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C32H29N2O+ — CID 162505922

About 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 162505922) has the molecular formula C32H29N2O+ and a molecular weight of 458.60 g/mol. Its IUPAC name is 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• PubChem CID: 162505922
• Molecular Formula: C32H29N2O+
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.23
• IUPAC Name: 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• SMILES: [2H]C1(c2ccc(-c3c(C)ccc4c3oc3c(-c5ccccc5)c([N+]#[C-])ccc34)[n+](C)c2)CCCCC1
• InChI: InChI=1S/C32H29N2O/c1-21-14-16-25-26-17-18-27(33-2)30(23-12-8-5-9-13-23)32(26)35-31(25)29(21)28-19-15-24(20-34(28)3)22-10-6-4-7-11-22/h5,8-9,12-20,22H,4,6-7,10-11H2,1,3H3/q+1/i22D
• InChIKey: LMPQOTJPXWRJHW-JDANMYFYSA-N
• XLogP: 8.65
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	8.65
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 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The IUPAC name of 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 162505922) is 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

What is the SMILES notation for 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The canonical SMILES for 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [2H]C1(c2ccc(-c3c(C)ccc4c3oc3c(-c5ccccc5)c([N+]#[C-])ccc34)[n+](C)c2)CCCCC1.

What is the InChIKey of 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The InChIKey is LMPQOTJPXWRJHW-JDANMYFYSA-N. The full InChI is InChI=1S/C32H29N2O/c1-21-14-16-25-26-17-18-27(33-2)30(23-12-8-5-9-13-23)32(26)35-31(25)29(21)28-19-15-24(20-34(28)3)22-10-6-4-7-11-22/h5,8-9,12-20,22H,4,6-7,10-11H2,1,3H3/q+1/i22D.

What are the key properties of 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 458.60 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 162505922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).