2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum

C27H26NO2PtS- — CID 58939478

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cccnc2-c2[c-]c3ccccc3s2)c(C)c1.[Pt]
InChIInChI=1S/C22H18NS.C5H8O2.Pt/c1-14-11-15(2)21(16(3)12-14)18-8-6-10-23-22(18)20-13-17-7-4-5-9-19(17)24-20;1-4(6)3-5(2)7;/h4-12H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFUJSQTRJPLTMBD-LWFKIUJUSA-N
MW623.66 g/mol
LogP7.39
Rot. Bonds3

About 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum

2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum (PubChem CID 58939478) has the molecular formula C27H26NO2PtS- and a molecular weight of 623.66 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
PubChem CID58939478
Molecular FormulaC27H26NO2PtS-
Molecular Weight623.66 g/mol
Exact Mass623.13
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cccnc2-c2[c-]c3ccccc3s2)c(C)c1.[Pt]
InChIInChI=1S/C22H18NS.C5H8O2.Pt/c1-14-11-15(2)21(16(3)12-14)18-8-6-10-23-22(18)20-13-17-7-4-5-9-19(17)24-20;1-4(6)3-5(2)7;/h4-12H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFUJSQTRJPLTMBD-LWFKIUJUSA-N
XLogP7.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 57.39
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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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
(Z)-4-hydroxypent-3-en-2-one;2-[2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401806
(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
CID 139253831
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 20767354
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781671
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781672
2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 21032985
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium
CID 21044171
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol
CID 23527862
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(6-prop-2-enyl-3H-1-benzothiophen-3-id-2-yl)pyridine
CID 57653795

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum (CID 58939478) is 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum is CC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cccnc2-c2[c-]c3ccccc3s2)c(C)c1.[Pt].
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum?
The InChIKey is FUJSQTRJPLTMBD-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H18NS.C5H8O2.Pt/c1-14-11-15(2)21(16(3)12-14)18-8-6-10-23-22(18)20-13-17-7-4-5-9-19(17)24-20;1-4(6)3-5(2)7;/h4-12H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum?
2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum has a molecular weight of 623.66 g/mol, XLogP of 7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum is sourced from PubChem (CID 58939478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).