iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid

C27H29F3IrN2O5S-2 — CID 153485043

IUPACiridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[Ir]
InChIInChI=1S/2C12H10N.CHF3O3S.2CH4O.Ir/c2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;/h2*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;/q2*-1;;;;
InChIKeyPKFSBUGNSLSRBU-UHFFFAOYSA-N
MW742.82 g/mol
LogP5.32
Rot. Bonds2

About iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid

iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 153485043) has the molecular formula C27H29F3IrN2O5S-2 and a molecular weight of 742.82 g/mol. Its IUPAC name is iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameiridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID153485043
Molecular FormulaC27H29F3IrN2O5S-2
Molecular Weight742.82 g/mol
Exact Mass743.14
IUPAC Nameiridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[Ir]
InChIInChI=1S/2C12H10N.CHF3O3S.2CH4O.Ir/c2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;/h2*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;/q2*-1;;;;
InChIKeyPKFSBUGNSLSRBU-UHFFFAOYSA-N
XLogP5.32
TPSA120.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.82
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;platinum(2+);bis(trifluoromethanesulfonate)
CID 139117502
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;palladium(2+);bis(trifluoromethanesulfonate)
CID 139150602
Dioxidanium;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;platinum(2+);bis(trifluoromethanesulfonate)
CID 168347173
Oxidanium;ZINC;4-phenyl-2,6-dipyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 168349105
Bis(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);dihydrate
CID 20767328
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-Dimethyl-6-phenylpyridine;iridium;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 57668841
CID 57668845
CID 57668845
2-Cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 57873120
Iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 58037235
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675827

Frequently Asked Questions

What is the IUPAC name of iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid (CID 153485043) is iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid is CO.CO.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[Ir].
What is the InChIKey of iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is PKFSBUGNSLSRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10N.CHF3O3S.2CH4O.Ir/c2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;/h2*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;/q2*-1;;;;.
What are the key properties of iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid?
iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 742.82 g/mol, XLogP of 5.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 153485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).