(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline

C26H19F6IrN2O2- — CID 168852592

IUPAC(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline
SMILESCC(C)c1cc2ccc3c(-c4[c-]cccc4)nccc3c2cn1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C21H17N2.C5H2F6O2.Ir/c1-14(2)20-12-16-8-9-18-17(19(16)13-23-20)10-11-22-21(18)15-6-4-3-5-7-15;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-6,8-14H,1-2H3;1,12H;/q-1;;/b;2-1-;
InChIKeyJBTTULFFTQAYFS-FJOGWHKWSA-N
MW697.66 g/mol
LogP7.49
Rot. Bonds3

About (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline (PubChem CID 168852592) has the molecular formula C26H19F6IrN2O2- and a molecular weight of 697.66 g/mol. Its IUPAC name is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline.

Molecular Properties

Compound Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline
PubChem CID168852592
Molecular FormulaC26H19F6IrN2O2-
Molecular Weight697.66 g/mol
Exact Mass698.10
IUPAC Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline
SMILESCC(C)c1cc2ccc3c(-c4[c-]cccc4)nccc3c2cn1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C21H17N2.C5H2F6O2.Ir/c1-14(2)20-12-16-8-9-18-17(19(16)13-23-20)10-11-22-21(18)15-6-4-3-5-7-15;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-6,8-14H,1-2H3;1,12H;/q-1;;/b;2-1-;
InChIKeyJBTTULFFTQAYFS-FJOGWHKWSA-N
XLogP7.49
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.66
LogP ≤ 57.49
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline
CID 162503637
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
CID 168744189
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852736
4-(3,5-dimethylbenzene-6-id-1-yl)-7,8-dimethylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-phenylpyridine
CID 168745358
iridium;8-methyl-4-phenyl-3,7-phenanthroline
CID 168852706
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline
CID 162693019

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline?
The IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline (CID 168852592) is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline.
What is the SMILES notation for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline?
The canonical SMILES for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline is CC(C)c1cc2ccc3c(-c4[c-]cccc4)nccc3c2cn1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline?
The InChIKey is JBTTULFFTQAYFS-FJOGWHKWSA-N. The full InChI is InChI=1S/C21H17N2.C5H2F6O2.Ir/c1-14(2)20-12-16-8-9-18-17(19(16)13-23-20)10-11-22-21(18)15-6-4-3-5-7-15;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-6,8-14H,1-2H3;1,12H;/q-1;;/b;2-1-;.
What are the key properties of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline?
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline has a molecular weight of 697.66 g/mol, XLogP of 7.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;7-phenyl-3-propan-2-yl-2,8-phenanthroline is sourced from PubChem (CID 168852592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).