3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

C31H29N2O+ — CID 163956702

About 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 163956702) has the molecular formula C31H29N2O+ and a molecular weight of 450.62 g/mol. Its IUPAC name is 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 163956702
• Molecular Formula: C31H29N2O+
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.26
• IUPAC Name: 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: [2H]c1c(C)c(C([2H])(C)C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12
• InChI: InChI=1S/C31H29N2O/c1-18(2)27-20(4)17-26(33(7)21(27)5)28-19(3)13-14-23-24-15-16-25(32-6)29(31(24)34-30(23)28)22-11-9-8-10-12-22/h8-18H,1-5,7H3/q+1/i1D3,17D,18D
• InChIKey: OINJLYCXJAXIHU-RVBNWHGCSA-N
• XLogP: 8.34
• 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	8.34
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-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 163956702) is 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

What is the SMILES notation for 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The canonical SMILES for 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is [2H]c1c(C)c(C([2H])(C)C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12.

What is the InChIKey of 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The InChIKey is OINJLYCXJAXIHU-RVBNWHGCSA-N. The full InChI is InChI=1S/C31H29N2O/c1-18(2)27-20(4)17-26(33(7)21(27)5)28-19(3)13-14-23-24-15-16-25(32-6)29(31(24)34-30(23)28)22-11-9-8-10-12-22/h8-18H,1-5,7H3/q+1/i1D3,17D,18D.

What are the key properties of 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 450.62 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 163956702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).