6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium

C31H29N2O+ — CID 163778331

IUPAC6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium
SMILES[C-]#[N+]c1c(C)cc2c(oc3c(-c4ccc(C(C)C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C31H29N2O/c1-18(2)23-15-16-26(33(7)21(23)5)27-19(3)13-14-24-25-17-20(4)29(32-6)28(31(25)34-30(24)27)22-11-9-8-10-12-22/h8-18H,1-5,7H3/q+1
InChIKeyCYXCIOSEPPJIJH-UHFFFAOYSA-N
MW445.59 g/mol
LogP8.34
Rot. Bonds3

About 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium

6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium (PubChem CID 163778331) has the molecular formula C31H29N2O+ and a molecular weight of 445.59 g/mol. Its IUPAC name is 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium
PubChem CID163778331
Molecular FormulaC31H29N2O+
Molecular Weight445.59 g/mol
Exact Mass445.23
IUPAC Name6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium
SMILES[C-]#[N+]c1c(C)cc2c(oc3c(-c4ccc(C(C)C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C31H29N2O/c1-18(2)23-15-16-26(33(7)21(23)5)27-19(3)13-14-24-25-17-20(4)29(32-6)28(31(25)34-30(24)27)22-11-9-8-10-12-22/h8-18H,1-5,7H3/q+1
InChIKeyCYXCIOSEPPJIJH-UHFFFAOYSA-N
XLogP8.34
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium
CID 163577327
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
4-cyclohexyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium;3-(cyclohexylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium;3-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethylpyridin-1-ium;4-cyclopentyl-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethylpyridin-1-ium
CID 163914072
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
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
2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
CID 163857215
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163626429
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-propan-2-ylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
CID 163928610
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358127
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
CID 162505903

Frequently Asked Questions

What is the IUPAC name of 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium?
The IUPAC name of 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium (CID 163778331) is 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium?
The canonical SMILES for 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium is [C-]#[N+]c1c(C)cc2c(oc3c(-c4ccc(C(C)C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.
What is the InChIKey of 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium?
The InChIKey is CYXCIOSEPPJIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2O/c1-18(2)23-15-16-26(33(7)21(23)5)27-19(3)13-14-24-25-17-20(4)29(32-6)28(31(25)34-30(24)27)22-11-9-8-10-12-22/h8-18H,1-5,7H3/q+1.
What are the key properties of 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium?
6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium has a molecular weight of 445.59 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 163778331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).