N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine

C48H31F18N3 — CID 11578999

IUPACN-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
SMILESC/C(=N\c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cccc(/C(C)=N/c2c(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C48H31F18N3/c1-22-9-27(28-11-31(43(49,50)51)17-32(12-28)44(52,53)54)10-23(2)42(22)68-26(5)41-8-6-7-40(69-41)25(4)67-37-20-38(29-13-33(45(55,56)57)18-34(14-29)46(58,59)60)24(3)39(21-37)30-15-35(47(61,62)63)19-36(16-30)48(64,65)66/h6-21H,1-5H3/b67-25+,68-26+
InChIKeyQSSMNVSAVPIBCN-WTEHPXHBSA-N
MW991.76 g/mol
LogP17.40
Rot. Bonds7

About N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine

N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (PubChem CID 11578999) has the molecular formula C48H31F18N3 and a molecular weight of 991.76 g/mol. Its IUPAC name is N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.

Molecular Properties

Compound NameN-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
PubChem CID11578999
Molecular FormulaC48H31F18N3
Molecular Weight991.76 g/mol
Exact Mass991.22
IUPAC NameN-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
SMILESC/C(=N\c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cccc(/C(C)=N/c2c(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C48H31F18N3/c1-22-9-27(28-11-31(43(49,50)51)17-32(12-28)44(52,53)54)10-23(2)42(22)68-26(5)41-8-6-7-40(69-41)25(4)67-37-20-38(29-13-33(45(55,56)57)18-34(14-29)46(58,59)60)24(3)39(21-37)30-15-35(47(61,62)63)19-36(16-30)48(64,65)66/h6-21H,1-5H3/b67-25+,68-26+
InChIKeyQSSMNVSAVPIBCN-WTEHPXHBSA-N
XLogP17.40
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.76
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The IUPAC name of N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (CID 11578999) is N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.
What is the SMILES notation for N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The canonical SMILES for N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is C/C(=N\c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cccc(/C(C)=N/c2c(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C)n1.
What is the InChIKey of N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The InChIKey is QSSMNVSAVPIBCN-WTEHPXHBSA-N. The full InChI is InChI=1S/C48H31F18N3/c1-22-9-27(28-11-31(43(49,50)51)17-32(12-28)44(52,53)54)10-23(2)42(22)68-26(5)41-8-6-7-40(69-41)25(4)67-37-20-38(29-13-33(45(55,56)57)18-34(14-29)46(58,59)60)24(3)39(21-37)30-15-35(47(61,62)63)19-36(16-30)48(64,65)66/h6-21H,1-5H3/b67-25+,68-26+.
What are the key properties of N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine has a molecular weight of 991.76 g/mol, XLogP of 17.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-methylphenyl]-1-[6-[N-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is sourced from PubChem (CID 11578999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).