bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol

C31H28IrN2O3S2-2 — CID 59748565

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol
SMILESCC(O)CC(O)CO.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C5H12O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(7)2-5(8)3-6;/h2*1-8H;4-8H,2-3H2,1H3;/q2*-1;;
InChIKeyCKBFDZKWZQCWDG-UHFFFAOYSA-N
MW732.93 g/mol
LogP6.63
Rot. Bonds5

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol (PubChem CID 59748565) has the molecular formula C31H28IrN2O3S2-2 and a molecular weight of 732.93 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol
PubChem CID59748565
Molecular FormulaC31H28IrN2O3S2-2
Molecular Weight732.93 g/mol
Exact Mass733.12
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol
SMILESCC(O)CC(O)CO.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C5H12O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(7)2-5(8)3-6;/h2*1-8H;4-8H,2-3H2,1H3;/q2*-1;;
InChIKeyCKBFDZKWZQCWDG-UHFFFAOYSA-N
XLogP6.63
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol (CID 59748565) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol is CC(O)CC(O)CO.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol?
The InChIKey is CKBFDZKWZQCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C5H12O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(7)2-5(8)3-6;/h2*1-8H;4-8H,2-3H2,1H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol has a molecular weight of 732.93 g/mol, XLogP of 6.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol is sourced from PubChem (CID 59748565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).