4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine

C66H48F18N4 — CID 58963796

IUPAC4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
SMILESCc1cc(N(c2cc(C)c(N(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)cc2C)c2cc(C)c(N(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)cc2C)c(C)cc1N(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C66H48F18N4/c1-37-28-58(40(4)25-55(37)85(49-19-7-13-43(31-49)61(67,68)69)50-20-8-14-44(32-50)62(70,71)72)88(59-29-38(2)56(26-41(59)5)86(51-21-9-15-45(33-51)63(73,74)75)52-22-10-16-46(34-52)64(76,77)78)60-30-39(3)57(27-42(60)6)87(53-23-11-17-47(35-53)65(79,80)81)54-24-12-18-48(36-54)66(82,83)84/h7-36H,1-6H3
InChIKeyPPPXJDAWLJDZSI-UHFFFAOYSA-N
MW1239.10 g/mol
LogP23.53
Rot. Bonds12

About 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine

4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine (PubChem CID 58963796) has the molecular formula C66H48F18N4 and a molecular weight of 1239.10 g/mol. Its IUPAC name is 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
PubChem CID58963796
Molecular FormulaC66H48F18N4
Molecular Weight1239.10 g/mol
Exact Mass1238.36
IUPAC Name4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
SMILESCc1cc(N(c2cc(C)c(N(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)cc2C)c2cc(C)c(N(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)cc2C)c(C)cc1N(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C66H48F18N4/c1-37-28-58(40(4)25-55(37)85(49-19-7-13-43(31-49)61(67,68)69)50-20-8-14-44(32-50)62(70,71)72)88(59-29-38(2)56(26-41(59)5)86(51-21-9-15-45(33-51)63(73,74)75)52-22-10-16-46(34-52)64(76,77)78)60-30-39(3)57(27-42(60)6)87(53-23-11-17-47(35-53)65(79,80)81)54-24-12-18-48(36-54)66(82,83)84/h7-36H,1-6H3
InChIKeyPPPXJDAWLJDZSI-UHFFFAOYSA-N
XLogP23.53
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.10
LogP ≤ 523.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine (CID 58963796) is 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine is Cc1cc(N(c2cc(C)c(N(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)cc2C)c2cc(C)c(N(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)cc2C)c(C)cc1N(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine?
The InChIKey is PPPXJDAWLJDZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48F18N4/c1-37-28-58(40(4)25-55(37)85(49-19-7-13-43(31-49)61(67,68)69)50-20-8-14-44(32-50)62(70,71)72)88(59-29-38(2)56(26-41(59)5)86(51-21-9-15-45(33-51)63(73,74)75)52-22-10-16-46(34-52)64(76,77)78)60-30-39(3)57(27-42(60)6)87(53-23-11-17-47(35-53)65(79,80)81)54-24-12-18-48(36-54)66(82,83)84/h7-36H,1-6H3.
What are the key properties of 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine?
4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine has a molecular weight of 1239.10 g/mol, XLogP of 23.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis[2,5-dimethyl-4-[3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]anilino]phenyl]-2,5-dimethyl-1-N,1-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 58963796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).