iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol

C37H24IrN3OS2 — CID 58556234

IUPACiridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol
SMILESOc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C13H8NS.C11H8NO.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-3-4-9(8-10)11-6-1-2-7-12-11;/h2*1-6,8-9H;1-3,5-8,13H;/q3*-1;+3
InChIKeyILIKDAXOVNCUHB-UHFFFAOYSA-N
MW782.97 g/mol
LogP9.78
Rot. Bonds3

About iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol

iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol (PubChem CID 58556234) has the molecular formula C37H24IrN3OS2 and a molecular weight of 782.97 g/mol. Its IUPAC name is iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol
PubChem CID58556234
Molecular FormulaC37H24IrN3OS2
Molecular Weight782.97 g/mol
Exact Mass783.10
IUPAC Nameiridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol
SMILESOc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C13H8NS.C11H8NO.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-3-4-9(8-10)11-6-1-2-7-12-11;/h2*1-6,8-9H;1-3,5-8,13H;/q3*-1;+3
InChIKeyILIKDAXOVNCUHB-UHFFFAOYSA-N
XLogP9.78
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 59.78
H-Bond Donors ≤ 51
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 iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol?
The IUPAC name of iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol (CID 58556234) is iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol.
What is the SMILES notation for iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol?
The canonical SMILES for iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol is Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol?
The InChIKey is ILIKDAXOVNCUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C11H8NO.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-3-4-9(8-10)11-6-1-2-7-12-11;/h2*1-6,8-9H;1-3,5-8,13H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol?
iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol has a molecular weight of 782.97 g/mol, XLogP of 9.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol is sourced from PubChem (CID 58556234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).