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

C45H32F6N2O2 — CID 118643078

IUPAC2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
SMILESCOc1ccc(C(c2ccc(OC)c(C(=C=Nc3ccccc3)c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=C=Nc1ccccc1)c1ccccc1
InChIInChI=1S/C45H32F6N2O2/c1-54-41-25-23-33(27-37(41)39(31-15-7-3-8-16-31)29-52-35-19-11-5-12-20-35)43(44(46,47)48,45(49,50)51)34-24-26-42(55-2)38(28-34)40(32-17-9-4-10-18-32)30-53-36-21-13-6-14-22-36/h3-28H,1-2H3
InChIKeyZUIZTMRTSVDFOH-UHFFFAOYSA-N
MW746.75 g/mol
LogP11.98
Rot. Bonds10

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

2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine (PubChem CID 118643078) has the molecular formula C45H32F6N2O2 and a molecular weight of 746.75 g/mol. Its IUPAC name is 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine.

Molecular Properties

Compound Name2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
PubChem CID118643078
Molecular FormulaC45H32F6N2O2
Molecular Weight746.75 g/mol
Exact Mass746.24
IUPAC Name2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
SMILESCOc1ccc(C(c2ccc(OC)c(C(=C=Nc3ccccc3)c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=C=Nc1ccccc1)c1ccccc1
InChIInChI=1S/C45H32F6N2O2/c1-54-41-25-23-33(27-37(41)39(31-15-7-3-8-16-31)29-52-35-19-11-5-12-20-35)43(44(46,47)48,45(49,50)51)34-24-26-42(55-2)38(28-34)40(32-17-9-4-10-18-32)30-53-36-21-13-6-14-22-36/h3-28H,1-2H3
InChIKeyZUIZTMRTSVDFOH-UHFFFAOYSA-N
XLogP11.98
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.75
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
The IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine (CID 118643078) is 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine.
What is the SMILES notation for 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
The canonical SMILES for 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine is COc1ccc(C(c2ccc(OC)c(C(=C=Nc3ccccc3)c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=C=Nc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
The InChIKey is ZUIZTMRTSVDFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32F6N2O2/c1-54-41-25-23-33(27-37(41)39(31-15-7-3-8-16-31)29-52-35-19-11-5-12-20-35)43(44(46,47)48,45(49,50)51)34-24-26-42(55-2)38(28-34)40(32-17-9-4-10-18-32)30-53-36-21-13-6-14-22-36/h3-28H,1-2H3.
What are the key properties of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?
2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine has a molecular weight of 746.75 g/mol, XLogP of 11.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-N,2-diphenylethenimine is sourced from PubChem (CID 118643078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).