ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline

C42H36F6N2O — CID 90904794

IUPACethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCC.Cc1ccc(-c2ccc(N(c3ccc(Oc4ccc(N(C)c5ccc(C(F)(F)F)cc5)cc4)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C40H30F6N2O.C2H6/c1-27-3-5-28(6-4-27)29-7-13-34(14-8-29)48(35-17-11-31(12-18-35)40(44,45)46)36-21-25-38(26-22-36)49-37-23-19-33(20-24-37)47(2)32-15-9-30(10-16-32)39(41,42)43;1-2/h3-26H,1-2H3;1-2H3
InChIKeyMGMIIPADLHUEQC-UHFFFAOYSA-N
MW698.75 g/mol
LogP13.76
Rot. Bonds8

About ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline

ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 90904794) has the molecular formula C42H36F6N2O and a molecular weight of 698.75 g/mol. Its IUPAC name is ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Nameethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID90904794
Molecular FormulaC42H36F6N2O
Molecular Weight698.75 g/mol
Exact Mass698.27
IUPAC Nameethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCC.Cc1ccc(-c2ccc(N(c3ccc(Oc4ccc(N(C)c5ccc(C(F)(F)F)cc5)cc4)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C40H30F6N2O.C2H6/c1-27-3-5-28(6-4-27)29-7-13-34(14-8-29)48(35-17-11-31(12-18-35)40(44,45)46)36-21-25-38(26-22-36)49-37-23-19-33(20-24-37)47(2)32-15-9-30(10-16-32)39(41,42)43;1-2/h3-26H,1-2H3;1-2H3
InChIKeyMGMIIPADLHUEQC-UHFFFAOYSA-N
XLogP13.76
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.75
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline (CID 90904794) is ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline is CC.Cc1ccc(-c2ccc(N(c3ccc(Oc4ccc(N(C)c5ccc(C(F)(F)F)cc5)cc4)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is MGMIIPADLHUEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F6N2O.C2H6/c1-27-3-5-28(6-4-27)29-7-13-34(14-8-29)48(35-17-11-31(12-18-35)40(44,45)46)36-21-25-38(26-22-36)49-37-23-19-33(20-24-37)47(2)32-15-9-30(10-16-32)39(41,42)43;1-2/h3-26H,1-2H3;1-2H3.
What are the key properties of ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline?
ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 698.75 g/mol, XLogP of 13.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-methylphenyl)-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 90904794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).