N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline

C40H30F6N2O2 — CID 15218997

IUPACN-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
SMILESCOc1ccc(N(c2ccc(-c3ccc(N(c4ccc(OC)cc4)c4cccc(C(F)(F)F)c4)cc3)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C40H30F6N2O2/c1-49-37-21-17-33(18-22-37)47(35-7-3-5-29(25-35)39(41,42)43)31-13-9-27(10-14-31)28-11-15-32(16-12-28)48(34-19-23-38(50-2)24-20-34)36-8-4-6-30(26-36)40(44,45)46/h3-26H,1-2H3
InChIKeySMJDHNJXMVFYKR-UHFFFAOYSA-N
MW684.68 g/mol
LogP12.35
Rot. Bonds9

About N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline

N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline (PubChem CID 15218997) has the molecular formula C40H30F6N2O2 and a molecular weight of 684.68 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
PubChem CID15218997
Molecular FormulaC40H30F6N2O2
Molecular Weight684.68 g/mol
Exact Mass684.22
IUPAC NameN-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
SMILESCOc1ccc(N(c2ccc(-c3ccc(N(c4ccc(OC)cc4)c4cccc(C(F)(F)F)c4)cc3)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C40H30F6N2O2/c1-49-37-21-17-33(18-22-37)47(35-7-3-5-29(25-35)39(41,42)43)31-13-9-27(10-14-31)28-11-15-32(16-12-28)48(34-19-23-38(50-2)24-20-34)36-8-4-6-30(26-36)40(44,45)46/h3-26H,1-2H3
InChIKeySMJDHNJXMVFYKR-UHFFFAOYSA-N
XLogP12.35
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.68
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 90228188
4-[4-(N-(4-methoxyphenyl)anilino)phenyl]-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 90228198
ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
CID 91535424
6-methoxy-N-[4-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 101349643
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;3-methoxy-N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline;N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-4-methyl-N-phenylaniline;hydrate
CID 161136163
1-N,1-N,4-N,4-N-tetrakis(3-methoxyphenyl)benzene-1,4-diamine
CID 22900292
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane
CID 158363433
3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline
CID 88854808
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline (CID 15218997) is N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline is COc1ccc(N(c2ccc(-c3ccc(N(c4ccc(OC)cc4)c4cccc(C(F)(F)F)c4)cc3)cc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline?
The InChIKey is SMJDHNJXMVFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F6N2O2/c1-49-37-21-17-33(18-22-37)47(35-7-3-5-29(25-35)39(41,42)43)31-13-9-27(10-14-31)28-11-15-32(16-12-28)48(34-19-23-38(50-2)24-20-34)36-8-4-6-30(26-36)40(44,45)46/h3-26H,1-2H3.
What are the key properties of N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline?
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline has a molecular weight of 684.68 g/mol, XLogP of 12.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 15218997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).