6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile

C39H29N2O+ — CID 164850012

IUPAC6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c(C#N)ccc23)[n+](C)c1
InChIInChI=1S/C39H29N2O/c1-25-12-21-35(41(3)24-25)36-26(2)13-19-33-34-20-18-32(23-40)37(39(34)42-38(33)36)29-16-14-28(15-17-29)31-11-7-10-30(22-31)27-8-5-4-6-9-27/h4-22,24H,1-3H3/q+1
InChIKeyYKMCLOKKKRDZMU-UHFFFAOYSA-N
MW541.67 g/mol
LogP9.57
Rot. Bonds4

About 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile

6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile (PubChem CID 164850012) has the molecular formula C39H29N2O+ and a molecular weight of 541.67 g/mol. Its IUPAC name is 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
PubChem CID164850012
Molecular FormulaC39H29N2O+
Molecular Weight541.67 g/mol
Exact Mass541.23
IUPAC Name6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c(C#N)ccc23)[n+](C)c1
InChIInChI=1S/C39H29N2O/c1-25-12-21-35(41(3)24-25)36-26(2)13-19-33-34-20-18-32(23-40)37(39(34)42-38(33)36)29-16-14-28(15-17-29)31-11-7-10-30(22-31)27-8-5-4-6-9-27/h4-22,24H,1-3H3/q+1
InChIKeyYKMCLOKKKRDZMU-UHFFFAOYSA-N
XLogP9.57
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 59.57
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-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849242
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849721
6-(4-fluoro-1-methyl-5-trimethylgermylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282789
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 164849922
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282714

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile?
The IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile (CID 164850012) is 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile is Cc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c(C#N)ccc23)[n+](C)c1.
What is the InChIKey of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile?
The InChIKey is YKMCLOKKKRDZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N2O/c1-25-12-21-35(41(3)24-25)36-26(2)13-19-33-34-20-18-32(23-40)37(39(34)42-38(33)36)29-16-14-28(15-17-29)31-11-7-10-30(22-31)27-8-5-4-6-9-27/h4-22,24H,1-3H3/q+1.
What are the key properties of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile?
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 541.67 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164850012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).