7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile

C30H21N2OS+ — CID 164849329

IUPAC7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc32)c1-c1scc[n+]1C
InChIInChI=1S/C30H21N2OS/c1-19-8-14-24-25-15-13-23(18-31)27(22-11-9-21(10-12-22)20-6-4-3-5-7-20)29(25)33-28(24)26(19)30-32(2)16-17-34-30/h3-17H,1-2H3/q+1
InChIKeyDZWZERDMFWPJIB-UHFFFAOYSA-N
MW457.58 g/mol
LogP7.65
Rot. Bonds3

About 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile

7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (PubChem CID 164849329) has the molecular formula C30H21N2OS+ and a molecular weight of 457.58 g/mol. Its IUPAC name is 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
PubChem CID164849329
Molecular FormulaC30H21N2OS+
Molecular Weight457.58 g/mol
Exact Mass457.14
IUPAC Name7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc32)c1-c1scc[n+]1C
InChIInChI=1S/C30H21N2OS/c1-19-8-14-24-25-15-13-23(18-31)27(22-11-9-21(10-12-22)20-6-4-3-5-7-20)29(25)33-28(24)26(19)30-32(2)16-17-34-30/h3-17H,1-2H3/q+1
InChIKeyDZWZERDMFWPJIB-UHFFFAOYSA-N
XLogP7.65
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium
CID 164850003
7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 162505753
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
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
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 164849873

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (CID 164849329) is 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc32)c1-c1scc[n+]1C.
What is the InChIKey of 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The InChIKey is DZWZERDMFWPJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N2OS/c1-19-8-14-24-25-15-13-23(18-31)27(22-11-9-21(10-12-22)20-6-4-3-5-7-20)29(25)33-28(24)26(19)30-32(2)16-17-34-30/h3-17H,1-2H3/q+1.
What are the key properties of 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile has a molecular weight of 457.58 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).