1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine

C47H33F6N3O — CID 89074273

IUPAC1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine
SMILESFC(F)=C(F)Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(OC(F)=C(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H33F6N3O/c48-44(45(49)50)32-33-16-18-37(19-17-33)54(34-10-4-1-5-11-34)38-20-22-39(23-21-38)55(35-12-6-2-7-13-35)40-24-26-41(27-25-40)56(36-14-8-3-9-15-36)42-28-30-43(31-29-42)57-47(53)46(51)52/h1-31H,32H2
InChIKeyUECCIWUIEMSXFB-UHFFFAOYSA-N
MW769.79 g/mol
LogP15.13
Rot. Bonds13

About 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine

1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine (PubChem CID 89074273) has the molecular formula C47H33F6N3O and a molecular weight of 769.79 g/mol. Its IUPAC name is 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine
PubChem CID89074273
Molecular FormulaC47H33F6N3O
Molecular Weight769.79 g/mol
Exact Mass769.25
IUPAC Name1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine
SMILESFC(F)=C(F)Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(OC(F)=C(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H33F6N3O/c48-44(45(49)50)32-33-16-18-37(19-17-33)54(34-10-4-1-5-11-34)38-20-22-39(23-21-38)55(35-12-6-2-7-13-35)40-24-26-41(27-25-40)56(36-14-8-3-9-15-36)42-28-30-43(31-29-42)57-47(53)46(51)52/h1-31H,32H2
InChIKeyUECCIWUIEMSXFB-UHFFFAOYSA-N
XLogP15.13
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.79
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-diphenyl-4-N-[4-(1,2,2-trifluoroethenoxy)phenyl]-1-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]benzene-1,4-diamine;3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine
CID 162160648
[4-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene
CID 54280605
[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
4-ethoxy-N-(4-ethoxyphenyl)-N-phenylaniline
CID 18996804
[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520157
O-[4-(N-phenylanilino)phenyl]hydroxylamine
CID 143364763
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
(4-benzylphenyl) N,N-diethylcarbamate
CID 22414998
4-[[4-(N-phenylanilino)phenyl]methyl]benzoic acid
CID 175081010
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine (CID 89074273) is 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine is FC(F)=C(F)Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(OC(F)=C(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine?
The InChIKey is UECCIWUIEMSXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33F6N3O/c48-44(45(49)50)32-33-16-18-37(19-17-33)54(34-10-4-1-5-11-34)38-20-22-39(23-21-38)55(35-12-6-2-7-13-35)40-24-26-41(27-25-40)56(36-14-8-3-9-15-36)42-28-30-43(31-29-42)57-47(53)46(51)52/h1-31H,32H2.
What are the key properties of 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine?
1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine has a molecular weight of 769.79 g/mol, XLogP of 15.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 89074273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).