3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium

C28H23N2O+ — CID 163629760

About 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium

3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium (PubChem CID 163629760) has the molecular formula C28H23N2O+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
• PubChem CID: 163629760
• Molecular Formula: C28H23N2O+
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.19
• IUPAC Name: 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
• SMILES: [2H]c1c(C)c([2H])c(-c2c(C)ccc3c2oc2cc([N+]#[C-])cc(-c4ccccc4)c23)[n+](C)c1C
• InChI: InChI=1S/C28H23N2O/c1-17-13-19(3)30(5)24(14-17)26-18(2)11-12-22-27-23(20-9-7-6-8-10-20)15-21(29-4)16-25(27)31-28(22)26/h6-16H,1-3,5H3/q+1/i13D,14D
• InChIKey: NVDCFQSSTNRHAF-FLZZRPEZSA-N
• XLogP: 7.22
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	7.22
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 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?

The IUPAC name of 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium (CID 163629760) is 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium.

What is the SMILES notation for 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?

The canonical SMILES for 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium is [2H]c1c(C)c([2H])c(-c2c(C)ccc3c2oc2cc([N+]#[C-])cc(-c4ccccc4)c23)[n+](C)c1C.

What is the InChIKey of 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?

The InChIKey is NVDCFQSSTNRHAF-FLZZRPEZSA-N. The full InChI is InChI=1S/C28H23N2O/c1-17-13-19(3)30(5)24(14-17)26-18(2)11-12-22-27-23(20-9-7-6-8-10-20)15-21(29-4)16-25(27)31-28(22)26/h6-16H,1-3,5H3/q+1/i13D,14D.

What are the key properties of 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?

3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium has a molecular weight of 405.52 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 163629760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).