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

C31H29N2O+ — CID 166037922

IUPAC4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(CC(C)(C)C)cc4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H29N2O/c1-20-9-15-24-25-16-14-23(19-32)28(22-12-10-21(11-13-22)18-31(2,3)4)30(25)34-29(24)27(20)26-8-6-7-17-33(26)5/h6-17H,18H2,1-5H3/q+1
InChIKeyIKJVSQQDKPSALP-UHFFFAOYSA-N
MW445.59 g/mol
LogP7.51
Rot. Bonds3

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

4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166037922) has the molecular formula C31H29N2O+ and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID166037922
Molecular FormulaC31H29N2O+
Molecular Weight445.59 g/mol
Exact Mass445.23
IUPAC Name4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(CC(C)(C)C)cc4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H29N2O/c1-20-9-15-24-25-16-14-23(19-32)28(22-12-10-21(11-13-22)18-31(2,3)4)30(25)34-29(24)27(20)26-8-6-7-17-33(26)5/h6-17H,18H2,1-5H3/q+1
InChIKeyIKJVSQQDKPSALP-UHFFFAOYSA-N
XLogP7.51
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 57.51
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]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166037695
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
7-methyl-4-[4-(2-methylpropyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037701
4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 172542836
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037766
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-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
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-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166037922) is 4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(CC(C)(C)C)cc4)c(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is IKJVSQQDKPSALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2O/c1-20-9-15-24-25-16-14-23(19-32)28(22-12-10-21(11-13-22)18-31(2,3)4)30(25)34-29(24)27(20)26-8-6-7-17-33(26)5/h6-17H,18H2,1-5H3/q+1.
What are the key properties of 4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 445.59 g/mol, XLogP of 7.51, 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]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166037922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).