iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate

C34H23F3IrN3O3S — CID 59800939

IUPACiridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc[c-]c(-c2ccccn2)c1)C(F)(F)F.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H7F3NO3S.2C11H8N.Ir/c13-12(14,15)20(17,18)19-10-5-3-4-9(8-10)11-6-1-2-7-16-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-8H;2*1-6,8-9H;/q3*-1;+3
InChIKeyAMNSHUSYMZTKSX-UHFFFAOYSA-N
MW802.85 g/mol
LogP7.87
Rot. Bonds5

About iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate

iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate (PubChem CID 59800939) has the molecular formula C34H23F3IrN3O3S and a molecular weight of 802.85 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
PubChem CID59800939
Molecular FormulaC34H23F3IrN3O3S
Molecular Weight802.85 g/mol
Exact Mass803.10
IUPAC Nameiridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc[c-]c(-c2ccccn2)c1)C(F)(F)F.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H7F3NO3S.2C11H8N.Ir/c13-12(14,15)20(17,18)19-10-5-3-4-9(8-10)11-6-1-2-7-16-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-8H;2*1-6,8-9H;/q3*-1;+3
InChIKeyAMNSHUSYMZTKSX-UHFFFAOYSA-N
XLogP7.87
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.85
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Iridium;tris(2-phenylpyridine)
CID 23386734
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
Bis(2,2'-bipyridine-kappa^2^N,N')copper(I) trifluoromethanesulfonate
CID 139069240
Copper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139200433
Cobalt(2+);bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 168302928
fac-Ir(2-phenylpyridyl)3
CID 59117881
fac-[Ir(dFppy)3]
CID 60122419
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
CID 20807187
Platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;trifluoromethanesulfonic acid
CID 21024803
2-(4-Fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;cyanide
CID 57573091
Chloroiridium(2+);2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 57573096
Chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine
CID 57573103

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate (CID 59800939) is iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc[c-]c(-c2ccccn2)c1)C(F)(F)F.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?
The InChIKey is AMNSHUSYMZTKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3NO3S.2C11H8N.Ir/c13-12(14,15)20(17,18)19-10-5-3-4-9(8-10)11-6-1-2-7-16-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-8H;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?
iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate has a molecular weight of 802.85 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59800939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).