iridium(3+);tris(2-phenyl-1,3-benzothiazole)

C39H24IrN3S3 — CID 58969594

IUPACiridium(3+);tris(2-phenyl-1,3-benzothiazole)
SMILES[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/3C13H8NS.Ir/c3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h3*1-6,8-9H;/q3*-1;+3
InChIKeyKPDVOYUNCKKIAC-UHFFFAOYSA-N
MW823.06 g/mol
LogP11.29
Rot. Bonds3

About iridium(3+);tris(2-phenyl-1,3-benzothiazole)

iridium(3+);tris(2-phenyl-1,3-benzothiazole) (PubChem CID 58969594) has the molecular formula C39H24IrN3S3 and a molecular weight of 823.06 g/mol. Its IUPAC name is iridium(3+);tris(2-phenyl-1,3-benzothiazole).

Molecular Properties

Compound Nameiridium(3+);tris(2-phenyl-1,3-benzothiazole)
PubChem CID58969594
Molecular FormulaC39H24IrN3S3
Molecular Weight823.06 g/mol
Exact Mass823.08
IUPAC Nameiridium(3+);tris(2-phenyl-1,3-benzothiazole)
SMILES[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/3C13H8NS.Ir/c3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h3*1-6,8-9H;/q3*-1;+3
InChIKeyKPDVOYUNCKKIAC-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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Related Compounds

iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
difluoroplatinum;bis(2-(3-methylbenzene-6-id-1-yl)-1,3-benzothiazole);platinum
CID 58163102
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine
CID 176584077
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole
CID 158479930
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825
carbanide;2-phenylquinoline;platinum
CID 21044184
4-(1,3-benzothiazol-2-yl)oxadiazole
CID 68714459
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-phenyl-1,3-benzothiazole)?
The IUPAC name of iridium(3+);tris(2-phenyl-1,3-benzothiazole) (CID 58969594) is iridium(3+);tris(2-phenyl-1,3-benzothiazole).
What is the SMILES notation for iridium(3+);tris(2-phenyl-1,3-benzothiazole)?
The canonical SMILES for iridium(3+);tris(2-phenyl-1,3-benzothiazole) is [Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of iridium(3+);tris(2-phenyl-1,3-benzothiazole)?
The InChIKey is KPDVOYUNCKKIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H8NS.Ir/c3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h3*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-phenyl-1,3-benzothiazole)?
iridium(3+);tris(2-phenyl-1,3-benzothiazole) 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 iridium(3+);tris(2-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 58969594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).