7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

C28H23N2O+ — CID 165386213

IUPAC7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(C#N)c(-c4ccccc4)ccc23)[n+](C)cc1C
InChIInChI=1S/C28H23N2O/c1-17-10-11-23-22-13-12-21(20-8-6-5-7-9-20)24(15-29)27(22)31-28(23)26(17)25-14-18(2)19(3)16-30(25)4/h5-14,16H,1-4H3/q+1
InChIKeyYCZXZEPFIDLWOL-UHFFFAOYSA-N
MW403.51 g/mol
LogP6.54
Rot. Bonds2

About 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (PubChem CID 165386213) has the molecular formula C28H23N2O+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
PubChem CID165386213
Molecular FormulaC28H23N2O+
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(C#N)c(-c4ccccc4)ccc23)[n+](C)cc1C
InChIInChI=1S/C28H23N2O/c1-17-10-11-23-22-13-12-21(20-8-6-5-7-9-20)24(15-29)27(22)31-28(23)26(17)25-14-18(2)19(3)16-30(25)4/h5-14,16H,1-4H3/q+1
InChIKeyYCZXZEPFIDLWOL-UHFFFAOYSA-N
XLogP6.54
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 56.54
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

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile
CID 172542842
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The IUPAC name of 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (CID 165386213) is 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The canonical SMILES for 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is Cc1cc(-c2c(C)ccc3c2oc2c(C#N)c(-c4ccccc4)ccc23)[n+](C)cc1C.
What is the InChIKey of 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The InChIKey is YCZXZEPFIDLWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2O/c1-17-10-11-23-22-13-12-21(20-8-6-5-7-9-20)24(15-29)27(22)31-28(23)26(17)25-14-18(2)19(3)16-30(25)4/h5-14,16H,1-4H3/q+1.
What are the key properties of 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile has a molecular weight of 403.51 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 165386213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).