4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

C32H31N2O+ — CID 166038204

IUPAC4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(CC(C)(C)C)cc4)c(C#N)ccc23)[n+](C)c1
InChIInChI=1S/C32H31N2O/c1-20-7-16-27(34(6)19-20)28-21(2)8-14-25-26-15-13-24(18-33)29(31(26)35-30(25)28)23-11-9-22(10-12-23)17-32(3,4)5/h7-16,19H,17H2,1-6H3/q+1
InChIKeyFMQFCESGRFUXCA-UHFFFAOYSA-N
MW459.61 g/mol
LogP7.82
Rot. Bonds3

About 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 166038204) has the molecular formula C32H31N2O+ and a molecular weight of 459.61 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID166038204
Molecular FormulaC32H31N2O+
Molecular Weight459.61 g/mol
Exact Mass459.24
IUPAC Name4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(CC(C)(C)C)cc4)c(C#N)ccc23)[n+](C)c1
InChIInChI=1S/C32H31N2O/c1-20-7-16-27(34(6)19-20)28-21(2)8-14-25-26-15-13-24(18-33)29(31(26)35-30(25)28)23-11-9-22(10-12-23)17-32(3,4)5/h7-16,19H,17H2,1-6H3/q+1
InChIKeyFMQFCESGRFUXCA-UHFFFAOYSA-N
XLogP7.82
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 57.82
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-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166037695
4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 167357928
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037766
4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 169077170
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
7-methyl-4-[4-(2-methylpropyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037701
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
CID 162505958
4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 172542836
6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849242

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (CID 166038204) is 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is Cc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(CC(C)(C)C)cc4)c(C#N)ccc23)[n+](C)c1.
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is FMQFCESGRFUXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N2O/c1-20-7-16-27(34(6)19-20)28-21(2)8-14-25-26-15-13-24(18-33)29(31(26)35-30(25)28)23-11-9-22(10-12-23)17-32(3,4)5/h7-16,19H,17H2,1-6H3/q+1.
What are the key properties of 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 459.61 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 166038204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).