iridium(3+);tris(quinoline-8-thiolate)

C27H18IrN3S3 — CID 14298852

IUPACiridium(3+);tris(quinoline-8-thiolate)
SMILES[Ir+3].[S-]c1cccc2cccnc12.[S-]c1cccc2cccnc12.[S-]c1cccc2cccnc12
InChIInChI=1S/3C9H7NS.Ir/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3
InChIKeyRCWAZMFCNXFGEZ-UHFFFAOYSA-K
MW672.88 g/mol
LogP6.42
Rot. Bonds

About iridium(3+);tris(quinoline-8-thiolate)

iridium(3+);tris(quinoline-8-thiolate) (PubChem CID 14298852) has the molecular formula C27H18IrN3S3 and a molecular weight of 672.88 g/mol. Its IUPAC name is iridium(3+);tris(quinoline-8-thiolate).

Molecular Properties

Compound Nameiridium(3+);tris(quinoline-8-thiolate)
PubChem CID14298852
Molecular FormulaC27H18IrN3S3
Molecular Weight672.88 g/mol
Exact Mass673.03
IUPAC Nameiridium(3+);tris(quinoline-8-thiolate)
SMILES[Ir+3].[S-]c1cccc2cccnc12.[S-]c1cccc2cccnc12.[S-]c1cccc2cccnc12
InChIInChI=1S/3C9H7NS.Ir/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3
InChIKeyRCWAZMFCNXFGEZ-UHFFFAOYSA-K
XLogP6.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

gallium tris(quinoline-8-thiolate)
CID 22102089
benzene-1,2-dithiolate;bis(1,10-phenanthroline);ruthenium(2+)
CID 140589187
iridium(3+);1,10-phenanthroline
CID 175702049
osmium;tris(1,10-phenanthroline)
CID 14251798
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
CID 54604144
CID 54604144
quinoline-8-selenol
CID 101467585
quinolin-8-ol;yttrium
CID 174635627

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(quinoline-8-thiolate)?
The IUPAC name of iridium(3+);tris(quinoline-8-thiolate) (CID 14298852) is iridium(3+);tris(quinoline-8-thiolate).
What is the SMILES notation for iridium(3+);tris(quinoline-8-thiolate)?
The canonical SMILES for iridium(3+);tris(quinoline-8-thiolate) is [Ir+3].[S-]c1cccc2cccnc12.[S-]c1cccc2cccnc12.[S-]c1cccc2cccnc12.
What is the InChIKey of iridium(3+);tris(quinoline-8-thiolate)?
The InChIKey is RCWAZMFCNXFGEZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H7NS.Ir/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3.
What are the key properties of iridium(3+);tris(quinoline-8-thiolate)?
iridium(3+);tris(quinoline-8-thiolate) has a molecular weight of 672.88 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(quinoline-8-thiolate) is sourced from PubChem (CID 14298852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).