diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)

C48H35F6IrN3O2P2-2 — CID 139242613

IUPACdiphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
SMILESFC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.O=P(N=P(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C24H21NO2P2.2C12H7F3N.Ir/c26-28(21-13-5-1-6-14-21,22-15-7-2-8-16-22)25-29(27,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h1-20,26H;2*1-4,6-8H;/q;2*-1;
InChIKeyDUKISSVVRBDHNW-UHFFFAOYSA-N
MW1053.98 g/mol
LogP11.81
Rot. Bonds7

About diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)

diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) (PubChem CID 139242613) has the molecular formula C48H35F6IrN3O2P2-2 and a molecular weight of 1053.98 g/mol. Its IUPAC name is diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

Compound Namediphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
PubChem CID139242613
Molecular FormulaC48H35F6IrN3O2P2-2
Molecular Weight1053.98 g/mol
Exact Mass1054.17
IUPAC Namediphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
SMILESFC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.O=P(N=P(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C24H21NO2P2.2C12H7F3N.Ir/c26-28(21-13-5-1-6-14-21,22-15-7-2-8-16-22)25-29(27,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h1-20,26H;2*1-4,6-8H;/q;2*-1;
InChIKeyDUKISSVVRBDHNW-UHFFFAOYSA-N
XLogP11.81
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.98
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[Bis(diphenylphosphoryl)methyl]pyridine
CID 1900770
Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171
N-diphenylphosphoryl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 71520487
Tris[(2-(2-pyridinyl-KN)-5-(trifluoromethyl)phenyl-KC]iridium(III)
CID 156620958
Dichlororuthenium; 4-diphenylphosphanylbutyl(diphenyl)phosphane; 2-(2-pyridyl)pyridine
CID 12028300
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+)
CID 54719763
CID 57644961
CID 57644961
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;carbanide;iridium;triphenylphosphanium
CID 57644980
Benzene;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;triphenylphosphanium
CID 57645009
3-[2-(Trifluoromethyl)phenyl]-2-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyridin-2-yl]phenyl]phenyl]pyridine
CID 58947587
5-Bis(4-fluorophenyl)phosphoryl-2-[5-bis(4-fluorophenyl)phosphoryl-2-pyridinyl]pyridine
CID 88865174
5-Bis(4-methylphenyl)phosphoryl-2-[5-bis[4-(trifluoromethyl)phenyl]phosphoryl-2-pyridinyl]pyridine
CID 88865179

Frequently Asked Questions

What is the IUPAC name of diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The IUPAC name of diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) (CID 139242613) is diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine).
What is the SMILES notation for diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The canonical SMILES for diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) is FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.O=P(N=P(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Ir].
What is the InChIKey of diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The InChIKey is DUKISSVVRBDHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2P2.2C12H7F3N.Ir/c26-28(21-13-5-1-6-14-21,22-15-7-2-8-16-22)25-29(27,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h1-20,26H;2*1-4,6-8H;/q;2*-1;.
What are the key properties of diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) has a molecular weight of 1053.98 g/mol, XLogP of 11.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphorylimino-hydroxy-diphenyl-λ5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 139242613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).