(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)

C39H22F10IrN2O2-2 — CID 139253841

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)
SMILESCC(=O)/C=C(/C)O.Fc1c(F)c(F)c(-c2c[c-]c(-c3ccccn3)cc2)c(F)c1F.Fc1c(F)c(F)c(-c2c[c-]c(-c3ccccn3)cc2)c(F)c1F.[Ir]
InChIInChI=1S/2C17H7F5N.C5H8O2.Ir/c2*18-13-12(14(19)16(21)17(22)15(13)20)10-6-4-9(5-7-10)11-3-1-2-8-23-11;1-4(6)3-5(2)7;/h2*1-4,6-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFRMRLZKJCLNLBS-DVACKJPTSA-N
MW932.81 g/mol
LogP10.86
Rot. Bonds5

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine) (PubChem CID 139253841) has the molecular formula C39H22F10IrN2O2-2 and a molecular weight of 932.81 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)
PubChem CID139253841
Molecular FormulaC39H22F10IrN2O2-2
Molecular Weight932.81 g/mol
Exact Mass933.12
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)
SMILESCC(=O)/C=C(/C)O.Fc1c(F)c(F)c(-c2c[c-]c(-c3ccccn3)cc2)c(F)c1F.Fc1c(F)c(F)c(-c2c[c-]c(-c3ccccn3)cc2)c(F)c1F.[Ir]
InChIInChI=1S/2C17H7F5N.C5H8O2.Ir/c2*18-13-12(14(19)16(21)17(22)15(13)20)10-6-4-9(5-7-10)11-3-1-2-8-23-11;1-4(6)3-5(2)7;/h2*1-4,6-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFRMRLZKJCLNLBS-DVACKJPTSA-N
XLogP10.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.81
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one
CID 155556750
(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one
CID 122177406
(1E,4E)-1,5-bis(3-methyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955720
(1E,4E)-1,5-bis(3-phenyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955721
(1E,4E)-1,5-bis(1-isoquinolyl)penta-1,4-dien-3-one
CID 56955751
Palladium;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;bis(2,2,2-trifluoroacetic acid)
CID 134992476
bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139129706
2-[(1S,2S)-1,2-bis(4-fluorophenyl)-2-pyridin-2-ylethyl]pyridine
CID 139188402
cobalt(3+);(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]pyridine)
CID 139198427
2,6-Bis(4-fluorophenyl)-4-(pyridin-4-yl)pyridine
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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine) (CID 139253841) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine) is CC(=O)/C=C(/C)O.Fc1c(F)c(F)c(-c2c[c-]c(-c3ccccn3)cc2)c(F)c1F.Fc1c(F)c(F)c(-c2c[c-]c(-c3ccccn3)cc2)c(F)c1F.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)?
The InChIKey is FRMRLZKJCLNLBS-DVACKJPTSA-N. The full InChI is InChI=1S/2C17H7F5N.C5H8O2.Ir/c2*18-13-12(14(19)16(21)17(22)15(13)20)10-6-4-9(5-7-10)11-3-1-2-8-23-11;1-4(6)3-5(2)7;/h2*1-4,6-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine) has a molecular weight of 932.81 g/mol, XLogP of 10.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 139253841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).