(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum

C22H20NO2PtS- — CID 139253831

IUPAC(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
SMILESCC(=O)/C=C(/C)O.[Pt].[c-]1cc(Sc2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C17H12NS.C5H8O2.Pt/c1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyKJEVPMUGCVIDLA-LWFKIUJUSA-N
MW557.55 g/mol
LogP5.73
Rot. Bonds4

About (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum

(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum (PubChem CID 139253831) has the molecular formula C22H20NO2PtS- and a molecular weight of 557.55 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
PubChem CID139253831
Molecular FormulaC22H20NO2PtS-
Molecular Weight557.55 g/mol
Exact Mass557.09
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
SMILESCC(=O)/C=C(/C)O.[Pt].[c-]1cc(Sc2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C17H12NS.C5H8O2.Pt/c1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyKJEVPMUGCVIDLA-LWFKIUJUSA-N
XLogP5.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum (CID 139253831) is (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum is CC(=O)/C=C(/C)O.[Pt].[c-]1cc(Sc2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum?
The InChIKey is KJEVPMUGCVIDLA-LWFKIUJUSA-N. The full InChI is InChI=1S/C17H12NS.C5H8O2.Pt/c1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum?
(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum has a molecular weight of 557.55 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum is sourced from PubChem (CID 139253831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).