6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile

C27H21N2O+ — CID 162505778

IUPAC6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccccc4)ccc(C#N)c32)c1-c1cccc(C)[n+]1C
InChIInChI=1S/C27H21N2O/c1-17-12-14-22-25-20(16-28)13-15-21(19-9-5-4-6-10-19)26(25)30-27(22)24(17)23-11-7-8-18(2)29(23)3/h4-15H,1-3H3/q+1
InChIKeyWYLQYRMJLKZSMS-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.23
Rot. Bonds2

About 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile

6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile (PubChem CID 162505778) has the molecular formula C27H21N2O+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
PubChem CID162505778
Molecular FormulaC27H21N2O+
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Name6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccccc4)ccc(C#N)c32)c1-c1cccc(C)[n+]1C
InChIInChI=1S/C27H21N2O/c1-17-12-14-22-25-20(16-28)13-15-21(19-9-5-4-6-10-19)26(25)30-27(22)24(17)23-11-7-8-18(2)29(23)3/h4-15H,1-3H3/q+1
InChIKeyWYLQYRMJLKZSMS-UHFFFAOYSA-N
XLogP6.23
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.23
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-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
CID 162505958
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-1-carbonitrile
CID 169282581
7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 169282870
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile
CID 163894668
4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616164

Frequently Asked Questions

What is the IUPAC name of 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile?
The IUPAC name of 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile (CID 162505778) is 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile.
What is the SMILES notation for 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile?
The canonical SMILES for 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile is Cc1ccc2c(oc3c(-c4ccccc4)ccc(C#N)c32)c1-c1cccc(C)[n+]1C.
What is the InChIKey of 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile?
The InChIKey is WYLQYRMJLKZSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O/c1-17-12-14-22-25-20(16-28)13-15-21(19-9-5-4-6-10-19)26(25)30-27(22)24(17)23-11-7-8-18(2)29(23)3/h4-15H,1-3H3/q+1.
What are the key properties of 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile?
6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile has a molecular weight of 389.48 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 162505778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).