bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium

C36H22F10IrN4O2-2 — CID 171721160

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.OCc1ccnc(-c2cc(CO)ccn2)c1.[Ir]
InChIInChI=1S/2C12H5F5N.C12H12N2O2.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12;/h2*1-2,4-6H;1-6,15-16H,7-8H2;/q2*-1;;
InChIKeyAHBLNWIQUPSGTK-UHFFFAOYSA-N
MW924.79 g/mol
LogP8.82
Rot. Bonds5

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium (PubChem CID 171721160) has the molecular formula C36H22F10IrN4O2-2 and a molecular weight of 924.79 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium
PubChem CID171721160
Molecular FormulaC36H22F10IrN4O2-2
Molecular Weight924.79 g/mol
Exact Mass925.12
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.OCc1ccnc(-c2cc(CO)ccn2)c1.[Ir]
InChIInChI=1S/2C12H5F5N.C12H12N2O2.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12;/h2*1-2,4-6H;1-6,15-16H,7-8H2;/q2*-1;;
InChIKeyAHBLNWIQUPSGTK-UHFFFAOYSA-N
XLogP8.82
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.79
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium
CID 60133638
2-(1-Hydroxyethyl)-6-[6-[2-(1-hydroxyethyl)-1-(trifluoromethyl)indolizin-3-yl]-2-pyridinyl]-3-pyridin-2-ylindolizine-1-carbonitrile
CID 144980086
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol
CID 171721150
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);2-pyridin-2-ylpyridine
CID 176583467
4,5-Diazafluoren-9-ol
CID 139057996
[2-[4-(Hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol
CID 139176302
Ir-Cooh
CID 122164858
[4,4'-Bis-trifluoromethyl]bis[2-(2,4-difluorophenyl)pyridine]iridium(III) hexafluorophosphate
CID 162394371
Ir[FCF3(CF3)ppy]2(4,4''-dCF3bpy)PF6
CID 162394378
[2-[1-(4,4,4-Trifluorobutyl)pyrrolo[2,3-c]pyridin-5-yl]-4-pyridinyl]methanol
CID 162608845
Bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide
CID 18730376

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium (CID 171721160) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium is Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.OCc1ccnc(-c2cc(CO)ccn2)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium?
The InChIKey is AHBLNWIQUPSGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H5F5N.C12H12N2O2.Ir/c2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12;/h2*1-2,4-6H;1-6,15-16H,7-8H2;/q2*-1;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium has a molecular weight of 924.79 g/mol, XLogP of 8.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium is sourced from PubChem (CID 171721160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).