iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide

C23H20F3IrN2O5S — CID 74220779

IUPACiridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide
SMILESO=S(=O)([O-])C(F)(F)F.[Ir+3].[OH-].[OH-].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C11H9N.CHF3O3S.Ir.2H2O/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;/h2*1-9H;(H,5,6,7);;2*1H2/q;;;+3;;/p-3
InChIKeyFTCQYWMKECBTCZ-UHFFFAOYSA-K
MW685.70 g/mol
LogP5.19
Rot. Bonds2

About iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide

iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide (PubChem CID 74220779) has the molecular formula C23H20F3IrN2O5S and a molecular weight of 685.70 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide
PubChem CID74220779
Molecular FormulaC23H20F3IrN2O5S
Molecular Weight685.70 g/mol
Exact Mass686.07
IUPAC Nameiridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide
SMILESO=S(=O)([O-])C(F)(F)F.[Ir+3].[OH-].[OH-].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C11H9N.CHF3O3S.Ir.2H2O/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;/h2*1-9H;(H,5,6,7);;2*1H2/q;;;+3;;/p-3
InChIKeyFTCQYWMKECBTCZ-UHFFFAOYSA-K
XLogP5.19
TPSA142.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.70
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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2-phenylpyridine;propan-2-one
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hydrazine;2-phenylpyridine
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bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)
CID 139169569
formyl chloride;2-phenylpyridine
CID 175066008
CID 134886226
CID 134886226
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CID 18458510
2-(4-tert-butylsulfonylphenyl)pyridine
CID 102234963
(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
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(4-pyridin-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide (CID 74220779) is iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide is O=S(=O)([O-])C(F)(F)F.[Ir+3].[OH-].[OH-].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide?
The InChIKey is FTCQYWMKECBTCZ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C11H9N.CHF3O3S.Ir.2H2O/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;/h2*1-9H;(H,5,6,7);;2*1H2/q;;;+3;;/p-3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide?
iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide has a molecular weight of 685.70 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide is sourced from PubChem (CID 74220779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).