aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine

C45H36F6N2O2 — CID 144704048

IUPACaniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
SMILESC=C(c1ccccc1)c1cc(C(c2ccc(OC)c(C(=C=Nc3ccccc3)c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1OC.Nc1ccccc1
InChIInChI=1S/C39H29F6NO2.C6H7N/c1-26(27-13-7-4-8-14-27)32-23-29(19-21-35(32)47-2)37(38(40,41)42,39(43,44)45)30-20-22-36(48-3)33(24-30)34(28-15-9-5-10-16-28)25-46-31-17-11-6-12-18-31;7-6-4-2-1-3-5-6/h4-24H,1H2,2-3H3;1-5H,7H2
InChIKeyUWEHHLIOQXVGRG-UHFFFAOYSA-N
MW750.78 g/mol
LogP11.88
Rot. Bonds9

About aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine

aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine (PubChem CID 144704048) has the molecular formula C45H36F6N2O2 and a molecular weight of 750.78 g/mol. Its IUPAC name is aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine.

Molecular Properties

Compound Nameaniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
PubChem CID144704048
Molecular FormulaC45H36F6N2O2
Molecular Weight750.78 g/mol
Exact Mass750.27
IUPAC Nameaniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
SMILESC=C(c1ccccc1)c1cc(C(c2ccc(OC)c(C(=C=Nc3ccccc3)c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1OC.Nc1ccccc1
InChIInChI=1S/C39H29F6NO2.C6H7N/c1-26(27-13-7-4-8-14-27)32-23-29(19-21-35(32)47-2)37(38(40,41)42,39(43,44)45)30-20-22-36(48-3)33(24-30)34(28-15-9-5-10-16-28)25-46-31-17-11-6-12-18-31;7-6-4-2-1-3-5-6/h4-24H,1H2,2-3H3;1-5H,7H2
InChIKeyUWEHHLIOQXVGRG-UHFFFAOYSA-N
XLogP11.88
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.78
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
The IUPAC name of aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine (CID 144704048) is aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine.
What is the SMILES notation for aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
The canonical SMILES for aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine is C=C(c1ccccc1)c1cc(C(c2ccc(OC)c(C(=C=Nc3ccccc3)c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1OC.Nc1ccccc1.
What is the InChIKey of aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
The InChIKey is UWEHHLIOQXVGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F6NO2.C6H7N/c1-26(27-13-7-4-8-14-27)32-23-29(19-21-35(32)47-2)37(38(40,41)42,39(43,44)45)30-20-22-36(48-3)33(24-30)34(28-15-9-5-10-16-28)25-46-31-17-11-6-12-18-31;7-6-4-2-1-3-5-6/h4-24H,1H2,2-3H3;1-5H,7H2.
What are the key properties of aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine has a molecular weight of 750.78 g/mol, XLogP of 11.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenylethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine is sourced from PubChem (CID 144704048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).