(2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal

C25H20OSSe — CID 11465022

IUPAC(2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal
SMILESO=C/C=C(Sc1ccccc1)\C(=C\C=C\c1ccccc1)[Se]c1ccccc1
InChIInChI=1S/C25H20OSSe/c26-20-19-24(27-22-14-6-2-7-15-22)25(28-23-16-8-3-9-17-23)18-10-13-21-11-4-1-5-12-21/h1-20H/b13-10+,24-19+,25-18-
InChIKeyUVHWRVMAKVAIKW-FQRXOZEQSA-N
MW447.46 g/mol
LogP5.49
Rot. Bonds8

About (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal

(2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal (PubChem CID 11465022) has the molecular formula C25H20OSSe and a molecular weight of 447.46 g/mol. Its IUPAC name is (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal
PubChem CID11465022
Molecular FormulaC25H20OSSe
Molecular Weight447.46 g/mol
Exact Mass448.04
IUPAC Name(2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal
SMILESO=C/C=C(Sc1ccccc1)\C(=C\C=C\c1ccccc1)[Se]c1ccccc1
InChIInChI=1S/C25H20OSSe/c26-20-19-24(27-22-14-6-2-7-15-22)25(28-23-16-8-3-9-17-23)18-10-13-21-11-4-1-5-12-21/h1-20H/b13-10+,24-19+,25-18-
InChIKeyUVHWRVMAKVAIKW-FQRXOZEQSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-5-phenyl-4-phenylselanyl-3-phenylsulfanylpenta-2,4-dienal
CID 11212340
(2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal
CID 11245320
(2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal
CID 11187369
6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal
CID 71379096
2,5-diphenylpenta-2,4-dienal
CID 173316530
(Z)-3-phenylselanylbut-2-enal
CID 139265511
alumane;(E)-3-phenylprop-2-enal
CID 173462374
5-phenyl-2-sulfanylpenta-2,4-dienoic acid
CID 965917
phenol;(E)-3-phenylprop-2-enal
CID 159568112
ethane-1,2-diol;(Z)-3-phenylprop-2-enal
CID 155351611
(2Z,4E)-2,5-diphenylpenta-2,4-dienoic acid
CID 6108389
trimethyl-[(E)-2-phenylselanyl-2-phenylsulfanylethenyl]silane
CID 134933158

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal?
The IUPAC name of (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal (CID 11465022) is (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal.
What is the SMILES notation for (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal?
The canonical SMILES for (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal is O=C/C=C(Sc1ccccc1)\C(=C\C=C\c1ccccc1)[Se]c1ccccc1.
What is the InChIKey of (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal?
The InChIKey is UVHWRVMAKVAIKW-FQRXOZEQSA-N. The full InChI is InChI=1S/C25H20OSSe/c26-20-19-24(27-22-14-6-2-7-15-22)25(28-23-16-8-3-9-17-23)18-10-13-21-11-4-1-5-12-21/h1-20H/b13-10+,24-19+,25-18-.
What are the key properties of (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal?
(2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal has a molecular weight of 447.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal is sourced from PubChem (CID 11465022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).