iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)

C36H27IrN3S3+3 — CID 159400609

IUPACiridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)
SMILESCc1nc2c(ccc3ccccc32)s1.Cc1nc2c(ccc3ccccc32)s1.Cc1nc2c(ccc3ccccc32)s1.[Ir+3]
InChIInChI=1S/3C12H9NS.Ir/c3*1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8;/h3*2-7H,1H3;/q;;;+3
InChIKeyLNHFOSMBGIKZPQ-UHFFFAOYSA-N
MW790.05 g/mol
LogP11.27
Rot. Bonds

About iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)

iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole) (PubChem CID 159400609) has the molecular formula C36H27IrN3S3+3 and a molecular weight of 790.05 g/mol. Its IUPAC name is iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole).

Molecular Properties

Compound Nameiridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)
PubChem CID159400609
Molecular FormulaC36H27IrN3S3+3
Molecular Weight790.05 g/mol
Exact Mass790.10
IUPAC Nameiridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)
SMILESCc1nc2c(ccc3ccccc32)s1.Cc1nc2c(ccc3ccccc32)s1.Cc1nc2c(ccc3ccccc32)s1.[Ir+3]
InChIInChI=1S/3C12H9NS.Ir/c3*1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8;/h3*2-7H,1H3;/q;;;+3
InChIKeyLNHFOSMBGIKZPQ-UHFFFAOYSA-N
XLogP11.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.05
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

iridium(3+);pentakis(2-methylbenzo[e][1,3]benzothiazole)
CID 162205439
3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine
CID 39106643
2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 15441450
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol
CID 135591315
2,7-dimethylfuro[3,2-e][1,3]benzothiazole
CID 59782217
ethane;2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 145072070
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
2-pyridin-3-ylbenzo[e][1,3]benzothiazole
CID 13407323
2-[(Z)-2-(4-methoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 92933975
4-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 53421173
2-methylbenzo[e][1]benzothiole
CID 13101461
5-iodo-2,4-dimethyl-1,3-benzothiazole
CID 67155147

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)?
The IUPAC name of iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole) (CID 159400609) is iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole).
What is the SMILES notation for iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)?
The canonical SMILES for iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole) is Cc1nc2c(ccc3ccccc32)s1.Cc1nc2c(ccc3ccccc32)s1.Cc1nc2c(ccc3ccccc32)s1.[Ir+3].
What is the InChIKey of iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)?
The InChIKey is LNHFOSMBGIKZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H9NS.Ir/c3*1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8;/h3*2-7H,1H3;/q;;;+3.
What are the key properties of iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)?
iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole) has a molecular weight of 790.05 g/mol, XLogP of 11.27, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole) is sourced from PubChem (CID 159400609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).