iridium;bis(2-phenyl-1,3-benzothiazole)

C26H18IrN2S2 — CID 87517023

IUPACiridium;bis(2-phenyl-1,3-benzothiazole)
SMILES[Ir].c1ccc(-c2nc3ccccc3s2)cc1.c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/2C13H9NS.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h2*1-9H;
InChIKeyZPQKWGRIAJXEFX-UHFFFAOYSA-N
MW614.80 g/mol
LogP7.92
Rot. Bonds2

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

iridium;bis(2-phenyl-1,3-benzothiazole) (PubChem CID 87517023) has the molecular formula C26H18IrN2S2 and a molecular weight of 614.80 g/mol. Its IUPAC name is iridium;bis(2-phenyl-1,3-benzothiazole).

Molecular Properties

Compound Nameiridium;bis(2-phenyl-1,3-benzothiazole)
PubChem CID87517023
Molecular FormulaC26H18IrN2S2
Molecular Weight614.80 g/mol
Exact Mass615.05
IUPAC Nameiridium;bis(2-phenyl-1,3-benzothiazole)
SMILES[Ir].c1ccc(-c2nc3ccccc3s2)cc1.c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/2C13H9NS.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h2*1-9H;
InChIKeyZPQKWGRIAJXEFX-UHFFFAOYSA-N
XLogP7.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
CID 58161743
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163686258
[4-(1,3-benzothiazol-2-yl)phenoxy]phosphane
CID 59576597
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-phenyl-1,3-benzothiazole)?
The IUPAC name of iridium;bis(2-phenyl-1,3-benzothiazole) (CID 87517023) is iridium;bis(2-phenyl-1,3-benzothiazole).
What is the SMILES notation for iridium;bis(2-phenyl-1,3-benzothiazole)?
The canonical SMILES for iridium;bis(2-phenyl-1,3-benzothiazole) is [Ir].c1ccc(-c2nc3ccccc3s2)cc1.c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of iridium;bis(2-phenyl-1,3-benzothiazole)?
The InChIKey is ZPQKWGRIAJXEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9NS.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h2*1-9H;.
What are the key properties of iridium;bis(2-phenyl-1,3-benzothiazole)?
iridium;bis(2-phenyl-1,3-benzothiazole) has a molecular weight of 614.80 g/mol, XLogP of 7.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 87517023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).