bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine

C37H24IrN3S2 — CID 58583189

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine
SMILES[Ir+3].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C13H8NS.C11H8N.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-8H;1-6,8-9H;/q3*-1;+3
InChIKeyJQPCJTGABBLVBE-UHFFFAOYSA-N
MW766.97 g/mol
LogP10.07
Rot. Bonds3

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine (PubChem CID 58583189) has the molecular formula C37H24IrN3S2 and a molecular weight of 766.97 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine
PubChem CID58583189
Molecular FormulaC37H24IrN3S2
Molecular Weight766.97 g/mol
Exact Mass767.10
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine
SMILES[Ir+3].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C13H8NS.C11H8N.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-8H;1-6,8-9H;/q3*-1;+3
InChIKeyJQPCJTGABBLVBE-UHFFFAOYSA-N
XLogP10.07
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(3+);2-phenylpyridine?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine (CID 58583189) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine is [Ir+3].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine?
The InChIKey is JQPCJTGABBLVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C11H8N.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-8H;1-6,8-9H;/q3*-1;+3.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine has a molecular weight of 766.97 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);2-phenylpyridine is sourced from PubChem (CID 58583189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).