2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium

C28H24IrNO2S- — CID 20746434

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium
SMILESOC(CC(O)c1ccccc1)c1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C15H16O2.C13H8NS.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h1-10,14-17H,11H2;1-8H;/q;-1;
InChIKeyGHONVWMGJFUUBO-UHFFFAOYSA-N
MW630.79 g/mol
LogP6.60
Rot. Bonds5

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium (PubChem CID 20746434) has the molecular formula C28H24IrNO2S- and a molecular weight of 630.79 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium
PubChem CID20746434
Molecular FormulaC28H24IrNO2S-
Molecular Weight630.79 g/mol
Exact Mass631.12
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium
SMILESOC(CC(O)c1ccccc1)c1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C15H16O2.C13H8NS.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h1-10,14-17H,11H2;1-8H;/q;-1;
InChIKeyGHONVWMGJFUUBO-UHFFFAOYSA-N
XLogP6.60
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium (CID 20746434) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium is OC(CC(O)c1ccccc1)c1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium?
The InChIKey is GHONVWMGJFUUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C13H8NS.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h1-10,14-17H,11H2;1-8H;/q;-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium has a molecular weight of 630.79 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium is sourced from PubChem (CID 20746434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).