4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C41H40F3N2+ — CID 171723722

IUPAC4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3c(C(C)C)cc(-c4ccc(C(F)(F)F)cc4)cc3C(C)C)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccc([N+]#[C-])cc1
InChIInChI=1S/C41H40F3N2/c1-24(2)34-19-31(29-10-14-32(15-11-29)41(42,43)44)20-35(25(3)4)40(34)38-22-39(46(9)23-28(38)7)37-21-36(26(5)18-27(37)6)30-12-16-33(45-8)17-13-30/h10-25H,1-7,9H3/q+1/i5D3,7D3
InChIKeyPNHYTXCDVOLBHK-NIDWBQLJSA-N
MW623.82 g/mol
LogP11.92
Rot. Bonds8

About 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 171723722) has the molecular formula C41H40F3N2+ and a molecular weight of 623.82 g/mol. Its IUPAC name is 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID171723722
Molecular FormulaC41H40F3N2+
Molecular Weight623.82 g/mol
Exact Mass623.35
IUPAC Name4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3c(C(C)C)cc(-c4ccc(C(F)(F)F)cc4)cc3C(C)C)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccc([N+]#[C-])cc1
InChIInChI=1S/C41H40F3N2/c1-24(2)34-19-31(29-10-14-32(15-11-29)41(42,43)44)20-35(25(3)4)40(34)38-22-39(46(9)23-28(38)7)37-21-36(26(5)18-27(37)6)30-12-16-33(45-8)17-13-30/h10-25H,1-7,9H3/q+1/i5D3,7D3
InChIKeyPNHYTXCDVOLBHK-NIDWBQLJSA-N
XLogP11.92
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 172534880
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 140920618
3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile
CID 172534999
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723826
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723861
2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 140920683
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium
CID 177095977
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920651
5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 163527251
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171724036

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 171723722) is 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3c(C(C)C)cc(-c4ccc(C(F)(F)F)cc4)cc3C(C)C)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccc([N+]#[C-])cc1.
What is the InChIKey of 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is PNHYTXCDVOLBHK-NIDWBQLJSA-N. The full InChI is InChI=1S/C41H40F3N2/c1-24(2)34-19-31(29-10-14-32(15-11-29)41(42,43)44)20-35(25(3)4)40(34)38-22-39(46(9)23-28(38)7)37-21-36(26(5)18-27(37)6)30-12-16-33(45-8)17-13-30/h10-25H,1-7,9H3/q+1/i5D3,7D3.
What are the key properties of 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 623.82 g/mol, XLogP of 11.92, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 171723722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).