(Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine

C19H18IrNO2S- — CID 155785071

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine
SMILESCC(=O)/C=C(/C)O.Cc1cc2sccc2c(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C14H10NS.C5H8O2.Ir/c1-10-9-13-12(7-8-16-13)14(15-10)11-5-3-2-4-6-11;1-4(6)3-5(2)7;/h2-5,7-9H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBUPDBDQUVHUPNQ-LWFKIUJUSA-N
MW516.64 g/mol
LogP5.11
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine (PubChem CID 155785071) has the molecular formula C19H18IrNO2S- and a molecular weight of 516.64 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine
PubChem CID155785071
Molecular FormulaC19H18IrNO2S-
Molecular Weight516.64 g/mol
Exact Mass517.07
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine
SMILESCC(=O)/C=C(/C)O.Cc1cc2sccc2c(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C14H10NS.C5H8O2.Ir/c1-10-9-13-12(7-8-16-13)14(15-10)11-5-3-2-4-6-11;1-4(6)3-5(2)7;/h2-5,7-9H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBUPDBDQUVHUPNQ-LWFKIUJUSA-N
XLogP5.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.11
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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Launch Full Analysis

Related Compounds

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4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)
CID 158242954
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
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(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
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CID 170678607
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CID 155626403
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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine (CID 155785071) is (Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine is CC(=O)/C=C(/C)O.Cc1cc2sccc2c(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine?
The InChIKey is BUPDBDQUVHUPNQ-LWFKIUJUSA-N. The full InChI is InChI=1S/C14H10NS.C5H8O2.Ir/c1-10-9-13-12(7-8-16-13)14(15-10)11-5-3-2-4-6-11;1-4(6)3-5(2)7;/h2-5,7-9H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine has a molecular weight of 516.64 g/mol, XLogP of 5.11, 2 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;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine is sourced from PubChem (CID 155785071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).