4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)

C20H25N3O2Pt — CID 162499231

IUPAC4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)
SMILESCC(=O)/C=C(/C)O.CN1[CH-]N(c2[c-]cc(C#N)cc2)C=C1C(C)(C)C.[Pt+2]
InChIInChI=1S/C15H17N3.C5H8O2.Pt/c1-15(2,3)14-10-18(11-17(14)4)13-7-5-12(9-16)6-8-13;1-4(6)3-5(2)7;/h5-7,10-11H,1-4H3;3,6H,1-2H3;/q-2;;+2/b;4-3-;
InChIKeyOYFLQTXNCLJFLI-LWFKIUJUSA-N
MW534.52 g/mol
LogP4.15
Rot. Bonds2

About 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)

4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+) (PubChem CID 162499231) has the molecular formula C20H25N3O2Pt and a molecular weight of 534.52 g/mol. Its IUPAC name is 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+).

Molecular Properties

Compound Name4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)
PubChem CID162499231
Molecular FormulaC20H25N3O2Pt
Molecular Weight534.52 g/mol
Exact Mass534.16
IUPAC Name4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)
SMILESCC(=O)/C=C(/C)O.CN1[CH-]N(c2[c-]cc(C#N)cc2)C=C1C(C)(C)C.[Pt+2]
InChIInChI=1S/C15H17N3.C5H8O2.Pt/c1-15(2,3)14-10-18(11-17(14)4)13-7-5-12(9-16)6-8-13;1-4(6)3-5(2)7;/h5-7,10-11H,1-4H3;3,6H,1-2H3;/q-2;;+2/b;4-3-;
InChIKeyOYFLQTXNCLJFLI-LWFKIUJUSA-N
XLogP4.15
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

CID 140756402
CID 140756402
(Z)-4-hydroxypent-3-en-2-one;(E)-4-hydroxypent-3-en-2-one;zinc;dihydrate
CID 164687665
tris(4-hydroxypent-3-en-2-one);thulium;hydrate
CID 146157253
copper;(Z)-4-hydroxypent-3-en-2-one;hydrate
CID 87530564
4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 169286883
bis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;manganese
CID 71311349
tetrakis(4-hydroxypent-3-en-2-one);thorium
CID 50912505
tris((Z)-4-hydroxypent-3-en-2-one);thulium
CID 131701275
europium;tris(4-hydroxypent-3-en-2-one)
CID 3566312
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)?
The IUPAC name of 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+) (CID 162499231) is 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+).
What is the SMILES notation for 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)?
The canonical SMILES for 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+) is CC(=O)/C=C(/C)O.CN1[CH-]N(c2[c-]cc(C#N)cc2)C=C1C(C)(C)C.[Pt+2].
What is the InChIKey of 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)?
The InChIKey is OYFLQTXNCLJFLI-LWFKIUJUSA-N. The full InChI is InChI=1S/C15H17N3.C5H8O2.Pt/c1-15(2,3)14-10-18(11-17(14)4)13-7-5-12(9-16)6-8-13;1-4(6)3-5(2)7;/h5-7,10-11H,1-4H3;3,6H,1-2H3;/q-2;;+2/b;4-3-;.
What are the key properties of 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+)?
4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+) has a molecular weight of 534.52 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-3-methyl-2H-imidazol-2-id-1-yl)benzene-5-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;platinum(2+) is sourced from PubChem (CID 162499231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).