6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile

C34H36F3N2+ — CID 164796344

IUPAC6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile
SMILESCc1c(-c2cc(-c3ccc(CC(C)(C)C)cc3C(F)(F)F)c(C#N)c[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C34H36F3N2/c1-21-24-11-9-10-12-25(24)29(33(5,6)7)16-27(21)31-17-28(23(19-38)20-39(31)8)26-14-13-22(18-32(2,3)4)15-30(26)34(35,36)37/h9-17,20H,18H2,1-8H3/q+1
InChIKeyWIXPFLQBEXUECQ-UHFFFAOYSA-N
MW529.67 g/mol
LogP9.08
Rot. Bonds3

About 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile

6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile (PubChem CID 164796344) has the molecular formula C34H36F3N2+ and a molecular weight of 529.67 g/mol. Its IUPAC name is 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile
PubChem CID164796344
Molecular FormulaC34H36F3N2+
Molecular Weight529.67 g/mol
Exact Mass529.28
IUPAC Name6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile
SMILESCc1c(-c2cc(-c3ccc(CC(C)(C)C)cc3C(F)(F)F)c(C#N)c[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C34H36F3N2/c1-21-24-11-9-10-12-25(24)29(33(5,6)7)16-27(21)31-17-28(23(19-38)20-39(31)8)26-14-13-22(18-32(2,3)4)15-30(26)34(35,36)37/h9-17,20H,18H2,1-8H3/q+1
InChIKeyWIXPFLQBEXUECQ-UHFFFAOYSA-N
XLogP9.08
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]tellurazolo[4,5-c]pyridin-5-ium
CID 164733424
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459458
2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118996851
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium
CID 170395542
5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 170395575
6-(4-tert-butylnaphthalen-2-yl)-4-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-5-yl]pyridine-3-carbonitrile
CID 164796395
[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium
CID 165160783
4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 169077170
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
CID 156667184
8-(5-tert-butyl-4-fluoro-1-methylpyridin-1-ium-2-yl)-7,9,9-trimethyl-1-(4-phenylphenyl)fluorene-2-carbonitrile
CID 169283100

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile (CID 164796344) is 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile is Cc1c(-c2cc(-c3ccc(CC(C)(C)C)cc3C(F)(F)F)c(C#N)c[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile?
The InChIKey is WIXPFLQBEXUECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N2/c1-21-24-11-9-10-12-25(24)29(33(5,6)7)16-27(21)31-17-28(23(19-38)20-39(31)8)26-14-13-22(18-32(2,3)4)15-30(26)34(35,36)37/h9-17,20H,18H2,1-8H3/q+1.
What are the key properties of 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile?
6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile has a molecular weight of 529.67 g/mol, XLogP of 9.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-1-methylnaphthalen-2-yl)-4-[4-(2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 164796344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).