2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine

C32H26IrN2O2S2-2 — CID 58870967

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine
SMILESCC(=O)/C=C(/C)O.[CH2-]c1c(-c2ccccn2)sc2ccccc12.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C14H10NS.C13H8NS.C5H8O2.Ir/c1-10-11-6-2-3-8-13(11)16-14(10)12-7-4-5-9-15-12;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2-9H,1H2;1-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyMDXGQYYAFNHPMN-DVACKJPTSA-N
MW726.92 g/mol
LogP8.94
Rot. Bonds3

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine (PubChem CID 58870967) has the molecular formula C32H26IrN2O2S2-2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine
PubChem CID58870967
Molecular FormulaC32H26IrN2O2S2-2
Molecular Weight726.92 g/mol
Exact Mass727.11
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine
SMILESCC(=O)/C=C(/C)O.[CH2-]c1c(-c2ccccn2)sc2ccccc12.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C14H10NS.C13H8NS.C5H8O2.Ir/c1-10-11-6-2-3-8-13(11)16-14(10)12-7-4-5-9-15-12;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2-9H,1H2;1-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyMDXGQYYAFNHPMN-DVACKJPTSA-N
XLogP8.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine (CID 58870967) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine is CC(=O)/C=C(/C)O.[CH2-]c1c(-c2ccccn2)sc2ccccc12.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine?
The InChIKey is MDXGQYYAFNHPMN-DVACKJPTSA-N. The full InChI is InChI=1S/C14H10NS.C13H8NS.C5H8O2.Ir/c1-10-11-6-2-3-8-13(11)16-14(10)12-7-4-5-9-15-12;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2-9H,1H2;1-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine has a molecular weight of 726.92 g/mol, XLogP of 8.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine is sourced from PubChem (CID 58870967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).