4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole

C50H46BIrN6O4S4- — CID 157161647

IUPAC4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole
SMILESCC(=O)C=C(C)O.Cn1ccnc1-c1[c-]csc1-c1ccccc1.Cn1ccnc1-c1ccsc1-c1ccccc1.OB(O)c1ccsc1-c1ccccc1.[Ir].c1cnn(-c2ccsc2)c1
InChIInChI=1S/C14H12N2S.C14H11N2S.C10H9BO2S.C7H6N2S.C5H8O2.Ir/c2*1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;12-11(13)9-6-7-14-10(9)8-4-2-1-3-5-8;1-3-8-9(4-1)7-2-5-10-6-7;1-4(6)3-5(2)7;/h2-10H,1H3;2-6,8-10H,1H3;1-7,12-13H;1-6H;3,6H,1-2H3;/q;-1;;;;
InChIKeyAMLLDLGNNLOMSL-UHFFFAOYSA-N
MW1126.25 g/mol
LogP11.49
Rot. Bonds8

About 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole

4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole (PubChem CID 157161647) has the molecular formula C50H46BIrN6O4S4- and a molecular weight of 1126.25 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole
PubChem CID157161647
Molecular FormulaC50H46BIrN6O4S4-
Molecular Weight1126.25 g/mol
Exact Mass1126.22
IUPAC Name4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole
SMILESCC(=O)C=C(C)O.Cn1ccnc1-c1[c-]csc1-c1ccccc1.Cn1ccnc1-c1ccsc1-c1ccccc1.OB(O)c1ccsc1-c1ccccc1.[Ir].c1cnn(-c2ccsc2)c1
InChIInChI=1S/C14H12N2S.C14H11N2S.C10H9BO2S.C7H6N2S.C5H8O2.Ir/c2*1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;12-11(13)9-6-7-14-10(9)8-4-2-1-3-5-8;1-3-8-9(4-1)7-2-5-10-6-7;1-4(6)3-5(2)7;/h2-10H,1H3;2-6,8-10H,1H3;1-7,12-13H;1-6H;3,6H,1-2H3;/q;-1;;;;
InChIKeyAMLLDLGNNLOMSL-UHFFFAOYSA-N
XLogP11.49
TPSA131.22 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.25
LogP ≤ 511.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

CID 59359459
CID 59359459
CID 160885888
CID 160885888
4-Hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole
CID 161393537

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole?
The IUPAC name of 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole (CID 157161647) is 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole?
The canonical SMILES for 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole is CC(=O)C=C(C)O.Cn1ccnc1-c1[c-]csc1-c1ccccc1.Cn1ccnc1-c1ccsc1-c1ccccc1.OB(O)c1ccsc1-c1ccccc1.[Ir].c1cnn(-c2ccsc2)c1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole?
The InChIKey is AMLLDLGNNLOMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S.C14H11N2S.C10H9BO2S.C7H6N2S.C5H8O2.Ir/c2*1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;12-11(13)9-6-7-14-10(9)8-4-2-1-3-5-8;1-3-8-9(4-1)7-2-5-10-6-7;1-4(6)3-5(2)7;/h2-10H,1H3;2-6,8-10H,1H3;1-7,12-13H;1-6H;3,6H,1-2H3;/q;-1;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole?
4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole has a molecular weight of 1126.25 g/mol, XLogP of 11.49, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole is sourced from PubChem (CID 157161647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).