7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

C27H21N2O+ — CID 170253029

IUPAC7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
SMILESCc1ccc(-c2cc(C)c(-c3cccc[n+]3C)c3oc4ccc(C#N)cc4c23)cc1
InChIInChI=1S/C27H21N2O/c1-17-7-10-20(11-8-17)21-14-18(2)25(23-6-4-5-13-29(23)3)27-26(21)22-15-19(16-28)9-12-24(22)30-27/h4-15H,1-3H3/q+1
InChIKeyFHDBUGJOXJUDLF-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.23
Rot. Bonds2

About 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (PubChem CID 170253029) has the molecular formula C27H21N2O+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
PubChem CID170253029
Molecular FormulaC27H21N2O+
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Name7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
SMILESCc1ccc(-c2cc(C)c(-c3cccc[n+]3C)c3oc4ccc(C#N)cc4c23)cc1
InChIInChI=1S/C27H21N2O/c1-17-7-10-20(11-8-17)21-14-18(2)25(23-6-4-5-13-29(23)3)27-26(21)22-15-19(16-28)9-12-24(22)30-27/h4-15H,1-3H3/q+1
InChIKeyFHDBUGJOXJUDLF-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

9-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253505
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 170251819
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647
2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250971
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162
2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
CID 140827689
3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-5-phenylfluorene-2-carbonitrile
CID 170252140

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The IUPAC name of 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (CID 170253029) is 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is Cc1ccc(-c2cc(C)c(-c3cccc[n+]3C)c3oc4ccc(C#N)cc4c23)cc1.
What is the InChIKey of 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The InChIKey is FHDBUGJOXJUDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O/c1-17-7-10-20(11-8-17)21-14-18(2)25(23-6-4-5-13-29(23)3)27-26(21)22-15-19(16-28)9-12-24(22)30-27/h4-15H,1-3H3/q+1.
What are the key properties of 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-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 7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 170253029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).