4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C34H31N2O+ — CID 166051829

IUPAC4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILES[2H]C1([2H])c2cccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c2C([2H])([2H])C1C1CCCC1
InChIInChI=1S/C34H31N2O/c1-21-13-15-27-28-16-14-24(20-35)32(34(28)37-33(27)31(21)30-12-5-6-17-36(30)2)26-11-7-10-23-18-25(19-29(23)26)22-8-3-4-9-22/h5-7,10-17,22,25H,3-4,8-9,18-19H2,1-2H3/q+1/i18D2,19D2
InChIKeyILDXHMKIZAKLSL-AUZVCRNNSA-N
MW487.66 g/mol
LogP7.83
Rot. Bonds3

About 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166051829) has the molecular formula C34H31N2O+ and a molecular weight of 487.66 g/mol. Its IUPAC name is 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID166051829
Molecular FormulaC34H31N2O+
Molecular Weight487.66 g/mol
Exact Mass487.27
IUPAC Name4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILES[2H]C1([2H])c2cccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c2C([2H])([2H])C1C1CCCC1
InChIInChI=1S/C34H31N2O/c1-21-13-15-27-28-16-14-24(20-35)32(34(28)37-33(27)31(21)30-12-5-6-17-36(30)2)26-11-7-10-23-18-25(19-29(23)26)22-8-3-4-9-22/h5-7,10-17,22,25H,3-4,8-9,18-19H2,1-2H3/q+1/i18D2,19D2
InChIKeyILDXHMKIZAKLSL-AUZVCRNNSA-N
XLogP7.83
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 57.83
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

4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051011
2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051950
4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051410
4-(4,4-dideuterio-1-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051396
4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051127
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
2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051706
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050981
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile
CID 166051558

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166051829) is 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is [2H]C1([2H])c2cccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c2C([2H])([2H])C1C1CCCC1.
What is the InChIKey of 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is ILDXHMKIZAKLSL-AUZVCRNNSA-N. The full InChI is InChI=1S/C34H31N2O/c1-21-13-15-27-28-16-14-24(20-35)32(34(28)37-33(27)31(21)30-12-5-6-17-36(30)2)26-11-7-10-23-18-25(19-29(23)26)22-8-3-4-9-22/h5-7,10-17,22,25H,3-4,8-9,18-19H2,1-2H3/q+1/i18D2,19D2.
What are the key properties of 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 487.66 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166051829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).