2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol

C19H17IrNOS-2 — CID 23527862

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol
SMILES[H]/[C-]=C(C)/C=C(/C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C6H9O.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-5(2)4-6(3)7;/h1-8H;1,4,7H,2-3H3;/q2*-1;/b;6-4-;
InChIKeyXZRHOXRTESYLOS-GONQOWGMSA-N
MW499.64 g/mol
LogP5.59
Rot. Bonds2

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol (PubChem CID 23527862) has the molecular formula C19H17IrNOS-2 and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol
PubChem CID23527862
Molecular FormulaC19H17IrNOS-2
Molecular Weight499.64 g/mol
Exact Mass500.07
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol
SMILES[H]/[C-]=C(C)/C=C(/C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C6H9O.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-5(2)4-6(3)7;/h1-8H;1,4,7H,2-3H3;/q2*-1;/b;6-4-;
InChIKeyXZRHOXRTESYLOS-GONQOWGMSA-N
XLogP5.59
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol with MolForge

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Related Compounds

2-(2-(Phenylthio)phenyl)pyridine
CID 24863894
[2-(6-Methyl-3-pyridyl)ethylthio]benzene
CID 409329
2-(2-Tert-butylsulfanylphenyl)pyridine
CID 9856234
2-(2-(Methylthio)phenyl)pyridine
CID 21224766
Benzothiepinopyridine
CID 70422995
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium
CID 58785347
Dimethyl-(2-pyridin-2-ylphenyl)sulfanium
CID 134843471
(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
CID 139253831
Pyridinylmethylene benzothiophene
CID 171904753
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 102087186
3-Methyl-2-(2-phenylsulfanylphenyl)pyridine
CID 102335498
2-Methyl-5-(2-propan-2-ylphenyl)sulfanylpyridine
CID 11413846

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol (CID 23527862) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol is [H]/[C-]=C(C)/C=C(/C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol?
The InChIKey is XZRHOXRTESYLOS-GONQOWGMSA-N. The full InChI is InChI=1S/C13H8NS.C6H9O.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-5(2)4-6(3)7;/h1-8H;1,4,7H,2-3H3;/q2*-1;/b;6-4-;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol has a molecular weight of 499.64 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol is sourced from PubChem (CID 23527862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).