1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine

C49H44F6N6 — CID 58660062

IUPAC1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine
SMILESC/C(=N\c1ccc(C(F)(F)F)cc1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5ccc(C(F)(F)F)cc5)n4)c(C)c3)cc2C)n1
InChIInChI=1S/C49H44F6N6/c1-28-23-36(24-29(2)46(28)58-34(7)44-13-9-11-42(60-44)32(5)56-40-19-15-38(16-20-40)48(50,51)52)27-37-25-30(3)47(31(4)26-37)59-35(8)45-14-10-12-43(61-45)33(6)57-41-21-17-39(18-22-41)49(53,54)55/h9-26H,27H2,1-8H3/b56-32+,57-33+,58-34+,59-35+
InChIKeyATZDDJPICKCATH-DDBBCVCKSA-N
MW830.92 g/mol
LogP13.90
Rot. Bonds10

About 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine

1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine (PubChem CID 58660062) has the molecular formula C49H44F6N6 and a molecular weight of 830.92 g/mol. Its IUPAC name is 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

Compound Name1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine
PubChem CID58660062
Molecular FormulaC49H44F6N6
Molecular Weight830.92 g/mol
Exact Mass830.35
IUPAC Name1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine
SMILESC/C(=N\c1ccc(C(F)(F)F)cc1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5ccc(C(F)(F)F)cc5)n4)c(C)c3)cc2C)n1
InChIInChI=1S/C49H44F6N6/c1-28-23-36(24-29(2)46(28)58-34(7)44-13-9-11-42(60-44)32(5)56-40-19-15-38(16-20-40)48(50,51)52)27-37-25-30(3)47(31(4)26-37)59-35(8)45-14-10-12-43(61-45)33(6)57-41-21-17-39(18-22-41)49(53,54)55/h9-26H,27H2,1-8H3/b56-32+,57-33+,58-34+,59-35+
InChIKeyATZDDJPICKCATH-DDBBCVCKSA-N
XLogP13.90
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.92
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
The IUPAC name of 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine (CID 58660062) is 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine.
What is the SMILES notation for 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
The canonical SMILES for 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine is C/C(=N\c1ccc(C(F)(F)F)cc1)c1cccc(/C(C)=N/c2c(C)cc(Cc3cc(C)c(/N=C(\C)c4cccc(/C(C)=N/c5ccc(C(F)(F)F)cc5)n4)c(C)c3)cc2C)n1.
What is the InChIKey of 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
The InChIKey is ATZDDJPICKCATH-DDBBCVCKSA-N. The full InChI is InChI=1S/C49H44F6N6/c1-28-23-36(24-29(2)46(28)58-34(7)44-13-9-11-42(60-44)32(5)56-40-19-15-38(16-20-40)48(50,51)52)27-37-25-30(3)47(31(4)26-37)59-35(8)45-14-10-12-43(61-45)33(6)57-41-21-17-39(18-22-41)49(53,54)55/h9-26H,27H2,1-8H3/b56-32+,57-33+,58-34+,59-35+.
What are the key properties of 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 830.92 g/mol, XLogP of 13.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 58660062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).