tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+)

C39H24IrN3S3 — CID 87200937

IUPACtris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+)
SMILES[Ir+3].[c-]1cccnc1-c1cc2ccccc2s1.[c-]1cccnc1-c1cc2ccccc2s1.[c-]1cccnc1-c1cc2ccccc2s1
InChIInChI=1S/3C13H8NS.Ir/c3*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h3*1-5,7-9H;/q3*-1;+3
InChIKeyRWBSUGCJEKOUJV-UHFFFAOYSA-N
MW823.06 g/mol
LogP11.29
Rot. Bonds3

About tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+)

tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+) (PubChem CID 87200937) has the molecular formula C39H24IrN3S3 and a molecular weight of 823.06 g/mol. Its IUPAC name is tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+).

Molecular Properties

Compound Nametris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+)
PubChem CID87200937
Molecular FormulaC39H24IrN3S3
Molecular Weight823.06 g/mol
Exact Mass823.08
IUPAC Nametris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+)
SMILES[Ir+3].[c-]1cccnc1-c1cc2ccccc2s1.[c-]1cccnc1-c1cc2ccccc2s1.[c-]1cccnc1-c1cc2ccccc2s1
InChIInChI=1S/3C13H8NS.Ir/c3*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h3*1-5,7-9H;/q3*-1;+3
InChIKeyRWBSUGCJEKOUJV-UHFFFAOYSA-N
XLogP11.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+)?
The IUPAC name of tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+) (CID 87200937) is tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+).
What is the SMILES notation for tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+)?
The canonical SMILES for tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+) is [Ir+3].[c-]1cccnc1-c1cc2ccccc2s1.[c-]1cccnc1-c1cc2ccccc2s1.[c-]1cccnc1-c1cc2ccccc2s1.
What is the InChIKey of tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+)?
The InChIKey is RWBSUGCJEKOUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H8NS.Ir/c3*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h3*1-5,7-9H;/q3*-1;+3.
What are the key properties of tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+)?
tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+) has a molecular weight of 823.06 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1-benzothiophen-2-yl)-3H-pyridin-3-ide);iridium(3+) is sourced from PubChem (CID 87200937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).