6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile

C40H43N2O+ — CID 167358290

IUPAC6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCCCC5)c5c4CCC5)c(C#N)ccc23)[n+](C)cc1C(C)(C)C
InChIInChI=1S/C40H43N2O/c1-24-15-17-32-33-18-16-27(22-41)37(31-20-19-28(26-11-8-7-9-12-26)29-13-10-14-30(29)31)39(33)43-38(32)36(24)35-21-25(2)34(23-42(35)6)40(3,4)5/h15-21,23,26H,7-14H2,1-6H3/q+1
InChIKeyUEMBSILQJSQZMF-UHFFFAOYSA-N
MW567.80 g/mol
LogP10.07
Rot. Bonds3

About 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile

6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 167358290) has the molecular formula C40H43N2O+ and a molecular weight of 567.80 g/mol. Its IUPAC name is 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID167358290
Molecular FormulaC40H43N2O+
Molecular Weight567.80 g/mol
Exact Mass567.34
IUPAC Name6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCCCC5)c5c4CCC5)c(C#N)ccc23)[n+](C)cc1C(C)(C)C
InChIInChI=1S/C40H43N2O/c1-24-15-17-32-33-18-16-27(22-41)37(31-20-19-28(26-11-8-7-9-12-26)29-13-10-14-30(29)31)39(33)43-38(32)36(24)35-21-25(2)34(23-42(35)6)40(3,4)5/h15-21,23,26H,7-14H2,1-6H3/q+1
InChIKeyUEMBSILQJSQZMF-UHFFFAOYSA-N
XLogP10.07
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.80
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile with MolForge

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Related Compounds

2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
CID 167357590
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
4-(1-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051011
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
CID 167358217
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
4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166038434
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-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 166037899
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

Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile (CID 167358290) is 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile is Cc1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCCCC5)c5c4CCC5)c(C#N)ccc23)[n+](C)cc1C(C)(C)C.
What is the InChIKey of 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is UEMBSILQJSQZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N2O/c1-24-15-17-32-33-18-16-27(22-41)37(31-20-19-28(26-11-8-7-9-12-26)29-13-10-14-30(29)31)39(33)43-38(32)36(24)35-21-25(2)34(23-42(35)6)40(3,4)5/h15-21,23,26H,7-14H2,1-6H3/q+1.
What are the key properties of 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile?
6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 567.80 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 167358290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).