4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde

C37H25F6NO5S2 — CID 139258657

IUPAC4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde
SMILESO=Cc1ccc(N(c2ccc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)c2ccc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H25F6NO5S2/c38-36(39,40)50(46,47)34-21-11-28(12-22-34)3-1-26-5-15-31(16-6-26)44(33-19-9-30(25-45)10-20-33)32-17-7-27(8-18-32)2-4-29-13-23-35(24-14-29)51(48,49)37(41,42)43/h1-25H/b3-1+,4-2+
InChIKeyBAQOHUZXPUHECF-ZPUQHVIOSA-N
MW741.73 g/mol
LogP9.90
Rot. Bonds10

About 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde

4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde (PubChem CID 139258657) has the molecular formula C37H25F6NO5S2 and a molecular weight of 741.73 g/mol. Its IUPAC name is 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde.

Molecular Properties

Compound Name4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde
PubChem CID139258657
Molecular FormulaC37H25F6NO5S2
Molecular Weight741.73 g/mol
Exact Mass741.11
IUPAC Name4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde
SMILESO=Cc1ccc(N(c2ccc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)c2ccc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H25F6NO5S2/c38-36(39,40)50(46,47)34-21-11-28(12-22-34)3-1-26-5-15-31(16-6-26)44(33-19-9-30(25-45)10-20-33)32-17-7-27(8-18-32)2-4-29-13-23-35(24-14-29)51(48,49)37(41,42)43/h1-25H/b3-1+,4-2+
InChIKeyBAQOHUZXPUHECF-ZPUQHVIOSA-N
XLogP9.90
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.73
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[4-[2-(4-formylphenyl)ethenyl]-N-[4-[2-(4-formylphenyl)ethenyl]phenyl]anilino]phenyl]ethenyl]benzaldehyde
CID 85434462
N,N-diethyl-4-(trifluoromethylsulfonyl)aniline
CID 890760
(E)-3-[4-(trifluoromethylsulfonyl)phenyl]prop-2-en-1-ol
CID 10706849
N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]sulfonylphenyl]ethenyl]aniline
CID 102299060
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
4-[4-[4-(4-formylphenyl)-N-[4-(4-formylphenyl)phenyl]anilino]phenyl]benzaldehyde
CID 59742159
4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
CID 87579958
4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-N,N-bis[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]aniline
CID 59858823
4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline
CID 59711243
1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde
CID 11493195
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765
4-(trifluoromethylsulfonyl)phenol
CID 14857426

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde?
The IUPAC name of 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde (CID 139258657) is 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde.
What is the SMILES notation for 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde?
The canonical SMILES for 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde is O=Cc1ccc(N(c2ccc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)c2ccc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde?
The InChIKey is BAQOHUZXPUHECF-ZPUQHVIOSA-N. The full InChI is InChI=1S/C37H25F6NO5S2/c38-36(39,40)50(46,47)34-21-11-28(12-22-34)3-1-26-5-15-31(16-6-26)44(33-19-9-30(25-45)10-20-33)32-17-7-27(8-18-32)2-4-29-13-23-35(24-14-29)51(48,49)37(41,42)43/h1-25H/b3-1+,4-2+.
What are the key properties of 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde?
4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde has a molecular weight of 741.73 g/mol, XLogP of 9.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]anilino]benzaldehyde is sourced from PubChem (CID 139258657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).