4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

C36H31N2O+ — CID 164849922

IUPAC4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILES[2H]c1cccc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)c(C#N)ccc23)[n+]1C
InChIInChI=1S/C36H31N2O/c1-23-12-18-29-30-19-17-27(22-37)33(35(30)39-34(29)32(23)31-11-6-7-20-38(31)5)25-15-13-24(14-16-25)26-9-8-10-28(21-26)36(2,3)4/h6-21H,1-5H3/q+1/i20D
InChIKeyAWGCBXXNAMXKEO-YVHRXSIGSA-N
MW508.66 g/mol
LogP8.89
Rot. Bonds3

About 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 164849922) has the molecular formula C36H31N2O+ and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID164849922
Molecular FormulaC36H31N2O+
Molecular Weight508.66 g/mol
Exact Mass508.25
IUPAC Name4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILES[2H]c1cccc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)c(C#N)ccc23)[n+]1C
InChIInChI=1S/C36H31N2O/c1-23-12-18-29-30-19-17-27(22-37)33(35(30)39-34(29)32(23)31-11-6-7-20-38(31)5)25-15-13-24(14-16-25)26-9-8-10-28(21-26)36(2,3)4/h6-21H,1-5H3/q+1/i20D
InChIKeyAWGCBXXNAMXKEO-YVHRXSIGSA-N
XLogP8.89
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 58.89
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

6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 164849310
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-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 164849788
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849721
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 169283066
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (CID 164849922) is 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is [2H]c1cccc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)c(C#N)ccc23)[n+]1C.
What is the InChIKey of 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is AWGCBXXNAMXKEO-YVHRXSIGSA-N. The full InChI is InChI=1S/C36H31N2O/c1-23-12-18-29-30-19-17-27(22-37)33(35(30)39-34(29)32(23)31-11-6-7-20-38(31)5)25-15-13-24(14-16-25)26-9-8-10-28(21-26)36(2,3)4/h6-21H,1-5H3/q+1/i20D.
What are the key properties of 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 508.66 g/mol, XLogP of 8.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).