(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline

C25H21F7IrNO2- — CID 58351402

IUPAC(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
SMILESCC(C)(C)/C(O)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C10H11F7O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-7,9-11H;4,18H,1-3H3;/q-1;;/b;5-4-;
InChIKeyZGCMRCPEGQMPKA-FXHNQCOHSA-N
MW692.65 g/mol
LogP7.58
Rot. Bonds4

About (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline

(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline (PubChem CID 58351402) has the molecular formula C25H21F7IrNO2- and a molecular weight of 692.65 g/mol. Its IUPAC name is (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline.

Molecular Properties

Compound Name(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
PubChem CID58351402
Molecular FormulaC25H21F7IrNO2-
Molecular Weight692.65 g/mol
Exact Mass693.11
IUPAC Name(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
SMILESCC(C)(C)/C(O)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C10H11F7O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-7,9-11H;4,18H,1-3H3;/q-1;;/b;5-4-;
InChIKeyZGCMRCPEGQMPKA-FXHNQCOHSA-N
XLogP7.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.65
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
CID 23526356
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
CID 23526357
2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 57528115
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57872618
(Z)-4-hydroxypent-3-en-2-one;2-phenyl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;platinum
CID 57872702
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-4-hydroxypent-3-en-2-one;3-phenyl-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum
CID 57872773
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
CID 57872960
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline?
The IUPAC name of (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline (CID 58351402) is (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline.
What is the SMILES notation for (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline?
The canonical SMILES for (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline is CC(C)(C)/C(O)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline?
The InChIKey is ZGCMRCPEGQMPKA-FXHNQCOHSA-N. The full InChI is InChI=1S/C15H10N.C10H11F7O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-7,9-11H;4,18H,1-3H3;/q-1;;/b;5-4-;.
What are the key properties of (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline?
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline has a molecular weight of 692.65 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline is sourced from PubChem (CID 58351402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).