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

C78H54F24N6 — CID 139105220

IUPACN-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
SMILESC/C(=N\c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C)c1cccc(/C(C)=N/c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C)n1.C/C(=N\c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C)c1cccc(/C(C)=N/c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C)n1
InChIInChI=1S/2C39H27F12N3/c2*1-20-30(24-14-26(36(40,41)42)18-27(15-24)37(43,44)45)8-5-10-32(20)52-22(3)34-12-7-13-35(54-34)23(4)53-33-11-6-9-31(21(33)2)25-16-28(38(46,47)48)19-29(17-25)39(49,50)51/h2*5-19H,1-4H3/b2*52-22+,53-23+
InChIKeyDALRBGGJQZHAFY-TXBLEWKESA-N
MW1531.28 g/mol
LogP26.78
Rot. Bonds12

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

N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (PubChem CID 139105220) has the molecular formula C78H54F24N6 and a molecular weight of 1531.28 g/mol. Its IUPAC name is N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.

Molecular Properties

Compound NameN-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
PubChem CID139105220
Molecular FormulaC78H54F24N6
Molecular Weight1531.28 g/mol
Exact Mass1530.40
IUPAC NameN-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
SMILESC/C(=N\c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C)c1cccc(/C(C)=N/c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C)n1.C/C(=N\c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C)c1cccc(/C(C)=N/c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C)n1
InChIInChI=1S/2C39H27F12N3/c2*1-20-30(24-14-26(36(40,41)42)18-27(15-24)37(43,44)45)8-5-10-32(20)52-22(3)34-12-7-13-35(54-34)23(4)53-33-11-6-9-31(21(33)2)25-16-28(38(46,47)48)19-29(17-25)39(49,50)51/h2*5-19H,1-4H3/b2*52-22+,53-23+
InChIKeyDALRBGGJQZHAFY-TXBLEWKESA-N
XLogP26.78
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001531.28
LogP ≤ 526.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The IUPAC name of N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (CID 139105220) is N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.
What is the SMILES notation for N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The canonical SMILES for N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is C/C(=N\c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C)c1cccc(/C(C)=N/c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C)n1.C/C(=N\c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C)c1cccc(/C(C)=N/c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C)n1.
What is the InChIKey of N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The InChIKey is DALRBGGJQZHAFY-TXBLEWKESA-N. The full InChI is InChI=1S/2C39H27F12N3/c2*1-20-30(24-14-26(36(40,41)42)18-27(15-24)37(43,44)45)8-5-10-32(20)52-22(3)34-12-7-13-35(54-34)23(4)53-33-11-6-9-31(21(33)2)25-16-28(38(46,47)48)19-29(17-25)39(49,50)51/h2*5-19H,1-4H3/b2*52-22+,53-23+.
What are the key properties of N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine has a molecular weight of 1531.28 g/mol, XLogP of 26.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is sourced from PubChem (CID 139105220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).