2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile

C27H21N2O+ — CID 166043460

IUPAC2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
SMILESCc1cc(C)c2c(oc3c(-c4ccccc4C#N)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H21N2O/c1-17-15-18(2)25(23-13-6-7-14-29(23)3)27-24(17)22-12-8-11-21(26(22)30-27)20-10-5-4-9-19(20)16-28/h4-15H,1-3H3/q+1
InChIKeyZTAFHXNKLBXUPD-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.23
Rot. Bonds2

About 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile

2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile (PubChem CID 166043460) has the molecular formula C27H21N2O+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
PubChem CID166043460
Molecular FormulaC27H21N2O+
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Name2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
SMILESCc1cc(C)c2c(oc3c(-c4ccccc4C#N)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H21N2O/c1-17-15-18(2)25(23-13-6-7-14-29(23)3)27-24(17)22-12-8-11-21(26(22)30-27)20-10-5-4-9-19(20)16-28/h4-15H,1-3H3/q+1
InChIKeyZTAFHXNKLBXUPD-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

3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398
2,6-dimethyl-1-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 154616082
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-5-trimethylgermylbenzonitrile
CID 166043450
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251127
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-5-carbonitrile
CID 154615999
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile
CID 170253621
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)-9-trimethylgermyldibenzofuran-3-carbonitrile
CID 164849540

Frequently Asked Questions

What is the IUPAC name of 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile?
The IUPAC name of 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile (CID 166043460) is 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile.
What is the SMILES notation for 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile?
The canonical SMILES for 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile is Cc1cc(C)c2c(oc3c(-c4ccccc4C#N)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile?
The InChIKey is ZTAFHXNKLBXUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O/c1-17-15-18(2)25(23-13-6-7-14-29(23)3)27-24(17)22-12-8-11-21(26(22)30-27)20-10-5-4-9-19(20)16-28/h4-15H,1-3H3/q+1.
What are the key properties of 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile?
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile 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 2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile is sourced from PubChem (CID 166043460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).