[2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)

C37H27F8IrN6O2P — CID 160547510

IUPAC[2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)
SMILESFC(F)(F)c1cc(-c2ccccn2)n[nH]1.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.O=P(O)(c1ccccc1)c1ccccc1Cc1ccc(F)cc1F.[Ir]
InChIInChI=1S/C19H15F2O2P.2C9H6F3N3.Ir/c20-16-11-10-14(18(21)13-16)12-15-6-4-5-9-19(15)24(22,23)17-7-2-1-3-8-17;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-11,13H,12H2,(H,22,23);2*1-5H,(H,14,15);
InChIKeyQXPWTZUSKSSTFW-UHFFFAOYSA-N
MW962.84 g/mol
LogP8.76
Rot. Bonds6

About [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)

[2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine) (PubChem CID 160547510) has the molecular formula C37H27F8IrN6O2P and a molecular weight of 962.84 g/mol. Its IUPAC name is [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine).

Molecular Properties

Compound Name[2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)
PubChem CID160547510
Molecular FormulaC37H27F8IrN6O2P
Molecular Weight962.84 g/mol
Exact Mass963.14
IUPAC Name[2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)
SMILESFC(F)(F)c1cc(-c2ccccn2)n[nH]1.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.O=P(O)(c1ccccc1)c1ccccc1Cc1ccc(F)cc1F.[Ir]
InChIInChI=1S/C19H15F2O2P.2C9H6F3N3.Ir/c20-16-11-10-14(18(21)13-16)12-15-6-4-5-9-19(15)24(22,23)17-7-2-1-3-8-17;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-11,13H,12H2,(H,22,23);2*1-5H,(H,14,15);
InChIKeyQXPWTZUSKSSTFW-UHFFFAOYSA-N
XLogP8.76
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.84
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)pyridine;ruthenium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)
CID 161496314
ruthenium;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 158678691
dimethyl(phenyl)phosphane;osmium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)
CID 175190624
N-[(2,4-difluorophenyl)methyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168769
N-(2,4-difluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 35528007
N-benzyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 46352032
N-[(2,4-difluorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 121084055
4-pyridin-2-yl-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 113241920
bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 159112351
N-[(2,4-difluorophenyl)methyl]-2-(methylamino)pyridine-3-carboxamide
CID 62229094
5-(ethylaminomethyl)-3-pyridin-2-yl-1H-pyridazin-6-one
CID 82446530
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508284

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)?
The IUPAC name of [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine) (CID 160547510) is [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine).
What is the SMILES notation for [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)?
The canonical SMILES for [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine) is FC(F)(F)c1cc(-c2ccccn2)n[nH]1.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.O=P(O)(c1ccccc1)c1ccccc1Cc1ccc(F)cc1F.[Ir].
What is the InChIKey of [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)?
The InChIKey is QXPWTZUSKSSTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2O2P.2C9H6F3N3.Ir/c20-16-11-10-14(18(21)13-16)12-15-6-4-5-9-19(15)24(22,23)17-7-2-1-3-8-17;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-11,13H,12H2,(H,22,23);2*1-5H,(H,14,15);.
What are the key properties of [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)?
[2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine) has a molecular weight of 962.84 g/mol, XLogP of 8.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-difluorophenyl)methyl]phenyl]-phenylphosphinic acid;iridium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine) is sourced from PubChem (CID 160547510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).