7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

C34H27N2O+ — CID 163968425

IUPAC7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccccc4)cc(C#N)cc32)c1-c1cc(-c2ccccc2)c(C)c(C)[n+]1C
InChIInChI=1S/C34H27N2O/c1-21-15-16-27-30-18-24(20-35)17-29(26-13-9-6-10-14-26)33(30)37-34(27)32(21)31-19-28(22(2)23(3)36(31)4)25-11-7-5-8-12-25/h5-19H,1-4H3/q+1
InChIKeyUBUWBMPERYDMEB-UHFFFAOYSA-N
MW479.60 g/mol
LogP8.21
Rot. Bonds3

About 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (PubChem CID 163968425) has the molecular formula C34H27N2O+ and a molecular weight of 479.60 g/mol. Its IUPAC name is 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
PubChem CID163968425
Molecular FormulaC34H27N2O+
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccccc4)cc(C#N)cc32)c1-c1cc(-c2ccccc2)c(C)c(C)[n+]1C
InChIInChI=1S/C34H27N2O/c1-21-15-16-27-30-18-24(20-35)17-29(26-13-9-6-10-14-26)33(30)37-34(27)32(21)31-19-28(22(2)23(3)36(31)4)25-11-7-5-8-12-25/h5-19H,1-4H3/q+1
InChIKeyUBUWBMPERYDMEB-UHFFFAOYSA-N
XLogP8.21
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 58.21
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-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
6-(1,6-dimethyl-4-phenylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-2-carbonitrile;6-(1,6-dimethyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-2-carbonitrile;6-(1,6-dimethyl-5-propan-2-yl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-2-carbonitrile;7-methyl-4-phenyl-6-(1,4,6-trimethyl-5-trimethylsilylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 163961961
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile
CID 162505747
6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283148
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282786
6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 162505778
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The IUPAC name of 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (CID 163968425) is 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is Cc1ccc2c(oc3c(-c4ccccc4)cc(C#N)cc32)c1-c1cc(-c2ccccc2)c(C)c(C)[n+]1C.
What is the InChIKey of 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The InChIKey is UBUWBMPERYDMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N2O/c1-21-15-16-27-30-18-24(20-35)17-29(26-13-9-6-10-14-26)33(30)37-34(27)32(21)31-19-28(22(2)23(3)36(31)4)25-11-7-5-8-12-25/h5-19H,1-4H3/q+1.
What are the key properties of 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile has a molecular weight of 479.60 g/mol, XLogP of 8.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 163968425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).