iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)

C30H15F9IrN3S3 — CID 58681581

IUPACiridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)
SMILESFC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.[Ir+3]
InChIInChI=1S/3C10H5F3NS.Ir/c3*11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;/h3*1,3-6H;/q3*-1;+3
InChIKeyHVOMFYCXGWQSON-UHFFFAOYSA-N
MW876.87 g/mol
LogP10.88
Rot. Bonds3

About iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)

iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine) (PubChem CID 58681581) has the molecular formula C30H15F9IrN3S3 and a molecular weight of 876.87 g/mol. Its IUPAC name is iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)
PubChem CID58681581
Molecular FormulaC30H15F9IrN3S3
Molecular Weight876.87 g/mol
Exact Mass876.99
IUPAC Nameiridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)
SMILESFC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.[Ir+3]
InChIInChI=1S/3C10H5F3NS.Ir/c3*11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;/h3*1,3-6H;/q3*-1;+3
InChIKeyHVOMFYCXGWQSON-UHFFFAOYSA-N
XLogP10.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.87
LogP ≤ 510.88
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(3+);tris(2-thiophen-2-yl-4-(trifluoromethyl)pyridine)
CID 21099937
Iridium(3+);tris(2-thiophen-2-yl-5-(trifluoromethyl)pyridine)
CID 22635187
iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide
CID 23394857
iridium;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine
CID 23526403
iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 23526404
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 23593033
Tris(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 57404076
Iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
CID 58121740
Iridium(3+);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
CID 58616119
iridium(3+);bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide
CID 59047673
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59894021
Ir(p-CF3-ppy)3
CID 60003294

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)?
The IUPAC name of iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine) (CID 58681581) is iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine).
What is the SMILES notation for iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)?
The canonical SMILES for iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine) is FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)?
The InChIKey is HVOMFYCXGWQSON-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H5F3NS.Ir/c3*11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;/h3*1,3-6H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)?
iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine) has a molecular weight of 876.87 g/mol, XLogP of 10.88, 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-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine) is sourced from PubChem (CID 58681581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).