6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile

C35H31N2O+ — CID 167358173

IUPAC6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)c(C#N)ccc23)cc1C(C)(C)C
InChIInChI=1S/C35H31N2O/c1-21-11-15-27-28-16-14-26(19-36)32(25-13-12-23-9-7-8-10-24(23)17-25)34(28)38-33(27)31(21)30-18-29(35(3,4)5)22(2)20-37(30)6/h7-18,20H,1-6H3/q+1
InChIKeyUDJZRLUHGPZNGG-UHFFFAOYSA-N
MW495.65 g/mol
LogP8.68
Rot. Bonds2

About 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile

6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile (PubChem CID 167358173) has the molecular formula C35H31N2O+ and a molecular weight of 495.65 g/mol. Its IUPAC name is 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
PubChem CID167358173
Molecular FormulaC35H31N2O+
Molecular Weight495.65 g/mol
Exact Mass495.24
IUPAC Name6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)c(C#N)ccc23)cc1C(C)(C)C
InChIInChI=1S/C35H31N2O/c1-21-11-15-27-28-16-14-26(19-36)32(25-13-12-23-9-7-8-10-24(23)17-25)34(28)38-33(27)31(21)30-18-29(35(3,4)5)22(2)20-37(30)6/h7-18,20H,1-6H3/q+1
InChIKeyUDJZRLUHGPZNGG-UHFFFAOYSA-N
XLogP8.68
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 58.68
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-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 164849873
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
6-(4-fluoro-1-methyl-5-trimethylgermylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282789
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282673
4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 164849788
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
The IUPAC name of 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile (CID 167358173) is 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)c(C#N)ccc23)cc1C(C)(C)C.
What is the InChIKey of 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
The InChIKey is UDJZRLUHGPZNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N2O/c1-21-11-15-27-28-16-14-26(19-36)32(25-13-12-23-9-7-8-10-24(23)17-25)34(28)38-33(27)31(21)30-18-29(35(3,4)5)22(2)20-37(30)6/h7-18,20H,1-6H3/q+1.
What are the key properties of 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile has a molecular weight of 495.65 g/mol, XLogP of 8.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 167358173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).