2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole

C25H17IrN4S- — CID 58099167

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole
SMILES[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C13H8NS.C12H9N3.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-8H;1-8H,(H,14,15);/q-1;;
InChIKeyTZKQZPFVNXDMAK-UHFFFAOYSA-N
MW597.72 g/mol
LogP6.39
Rot. Bonds2

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole (PubChem CID 58099167) has the molecular formula C25H17IrN4S- and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole
PubChem CID58099167
Molecular FormulaC25H17IrN4S-
Molecular Weight597.72 g/mol
Exact Mass598.08
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole
SMILES[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C13H8NS.C12H9N3.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-8H;1-8H,(H,14,15);/q-1;;
InChIKeyTZKQZPFVNXDMAK-UHFFFAOYSA-N
XLogP6.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole with MolForge

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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;iridium;2-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole (CID 58099167) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole is [Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(-c2nc3ccccc3[nH]2)nc1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole?
The InChIKey is TZKQZPFVNXDMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C12H9N3.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-8H;1-8H,(H,14,15);/q-1;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole has a molecular weight of 597.72 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 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;iridium;2-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 58099167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).