2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate

C34H24F6IrN6PS2- — CID 139125113

IUPAC2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[Ir].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc2sc(-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C14H8N2S2.2C10H8N2.F6P.Ir/c1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;/h1-8H;2*1-8H;;/q;;;-1;
InChIKeyAXCHMMLSWVVXNG-UHFFFAOYSA-N
MW917.92 g/mol
LogP12.24
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate

2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate (PubChem CID 139125113) has the molecular formula C34H24F6IrN6PS2- and a molecular weight of 917.92 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate
PubChem CID139125113
Molecular FormulaC34H24F6IrN6PS2-
Molecular Weight917.92 g/mol
Exact Mass918.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[Ir].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc2sc(-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C14H8N2S2.2C10H8N2.F6P.Ir/c1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;/h1-8H;2*1-8H;;/q;;;-1;
InChIKeyAXCHMMLSWVVXNG-UHFFFAOYSA-N
XLogP12.24
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.92
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

10H-benzo[h]quinolin-10-ide;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(1,5-dimethyl-3H-pyrrol-3-id-2-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158858738
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-5-(trifluoromethyl)pyrazol-2-id-3-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 160020428
Bis(acetonitrile);2,5-dipyridin-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrahexafluorophosphate
CID 139155733
Bis(2-pyridin-2-ylpyridine);ruthenium(2+);2-(1,3-thiazol-2-ylsulfanyl)-1,3-thiazole;dihexafluorophosphate
CID 139174010
4-Methyl-2-(4-methyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1,3-thiazole;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139195313
Copper(1+);bis(2-(6-methyl-2-pyridinyl)-1,3-benzothiazole);hexafluorophosphate
CID 168339705
Iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
Iridium(3+);bis(2-phenyl-1,3-benzothiazole);2-phenylpyridine
CID 58556221
Iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)
CID 58556229
Iridium(3+);bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol
CID 58556234
Bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)
CID 59336508
4,7-Diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate
CID 157463767

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate (CID 139125113) is 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate is F[P-](F)(F)(F)(F)F.[Ir].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc2sc(-c3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate?
The InChIKey is AXCHMMLSWVVXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S2.2C10H8N2.F6P.Ir/c1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;/h1-8H;2*1-8H;;/q;;;-1;.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate?
2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate has a molecular weight of 917.92 g/mol, XLogP of 12.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole;iridium;bis(2-pyridin-2-ylpyridine);hexafluorophosphate is sourced from PubChem (CID 139125113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).