7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile

C32H29N2O+ — CID 167358145

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile
SMILES[2H]c1c([2H])c(C2([2H])CCCCC2)c([2H])c([2H])c1-c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C#N
InChIInChI=1S/C32H29N2O/c1-21-11-16-27-26-18-17-25(24-14-12-23(13-15-24)22-8-4-3-5-9-22)28(20-33)31(26)35-32(27)30(21)29-10-6-7-19-34(29)2/h6-7,10-19,22H,3-5,8-9H2,1-2H3/q+1/i12D,13D,14D,15D,22D
InChIKeyUKFJUSFLDXOKHY-JVMBQDGLSA-N
MW462.63 g/mol
LogP7.97
Rot. Bonds3

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile (PubChem CID 167358145) has the molecular formula C32H29N2O+ and a molecular weight of 462.63 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile
PubChem CID167358145
Molecular FormulaC32H29N2O+
Molecular Weight462.63 g/mol
Exact Mass462.26
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile
SMILES[2H]c1c([2H])c(C2([2H])CCCCC2)c([2H])c([2H])c1-c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C#N
InChIInChI=1S/C32H29N2O/c1-21-11-16-27-26-18-17-25(24-14-12-23(13-15-24)22-8-4-3-5-9-22)28(20-33)31(26)35-32(27)30(21)29-10-6-7-19-34(29)2/h6-7,10-19,22H,3-5,8-9H2,1-2H3/q+1/i12D,13D,14D,15D,22D
InChIKeyUKFJUSFLDXOKHY-JVMBQDGLSA-N
XLogP7.97
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051618
4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616240
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 167357903
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370
2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051869
4-(4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine-3-carbonitrile
CID 166037969

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile (CID 167358145) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile is [2H]c1c([2H])c(C2([2H])CCCCC2)c([2H])c([2H])c1-c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C#N.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile?
The InChIKey is UKFJUSFLDXOKHY-JVMBQDGLSA-N. The full InChI is InChI=1S/C32H29N2O/c1-21-11-16-27-26-18-17-25(24-14-12-23(13-15-24)22-8-4-3-5-9-22)28(20-33)31(26)35-32(27)30(21)29-10-6-7-19-34(29)2/h6-7,10-19,22H,3-5,8-9H2,1-2H3/q+1/i12D,13D,14D,15D,22D.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile has a molecular weight of 462.63 g/mol, XLogP of 7.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile is sourced from PubChem (CID 167358145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).