4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

C35H31N2OSi+ — CID 166038113

IUPAC4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc([Si](C)(C)c5ccccc5)cc4)c(C#N)ccc23)c1
InChIInChI=1S/C35H31N2OSi/c1-23-19-20-37(3)31(21-23)32-24(2)11-17-29-30-18-14-26(22-36)33(35(30)38-34(29)32)25-12-15-28(16-13-25)39(4,5)27-9-7-6-8-10-27/h6-21H,1-5H3/q+1
InChIKeyBSMCWDXGGIVUKX-UHFFFAOYSA-N
MW523.73 g/mol
LogP7.06
Rot. Bonds4

About 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 166038113) has the molecular formula C35H31N2OSi+ and a molecular weight of 523.73 g/mol. Its IUPAC name is 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID166038113
Molecular FormulaC35H31N2OSi+
Molecular Weight523.73 g/mol
Exact Mass523.22
IUPAC Name4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc([Si](C)(C)c5ccccc5)cc4)c(C#N)ccc23)c1
InChIInChI=1S/C35H31N2OSi/c1-23-19-20-37(3)31(21-23)32-24(2)11-17-29-30-18-14-26(22-36)33(35(30)38-34(29)32)25-12-15-28(16-13-25)39(4,5)27-9-7-6-8-10-27/h6-21H,1-5H3/q+1
InChIKeyBSMCWDXGGIVUKX-UHFFFAOYSA-N
XLogP7.06
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 172542836
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849476
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166038274
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 164849257

Frequently Asked Questions

What is the IUPAC name of 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (CID 166038113) is 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc([Si](C)(C)c5ccccc5)cc4)c(C#N)ccc23)c1.
What is the InChIKey of 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is BSMCWDXGGIVUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N2OSi/c1-23-19-20-37(3)31(21-23)32-24(2)11-17-29-30-18-14-26(22-36)33(35(30)38-34(29)32)25-12-15-28(16-13-25)39(4,5)27-9-7-6-8-10-27/h6-21H,1-5H3/q+1.
What are the key properties of 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 523.73 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 166038113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).