iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one

C24H12F14IrNO2- — CID 58351400

IUPACiridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
SMILESO=C(/C=C(\O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C9H2F14O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23;/h1-7,9-11H;1,24H;/q-1;;/b;2-1-;
InChIKeyWHTCFGXPOCIJMF-FJOGWHKWSA-N
MW804.55 g/mol
LogP8.36
Rot. Bonds6

About iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one

iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one (PubChem CID 58351400) has the molecular formula C24H12F14IrNO2- and a molecular weight of 804.55 g/mol. Its IUPAC name is iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one.

Molecular Properties

Compound Nameiridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
PubChem CID58351400
Molecular FormulaC24H12F14IrNO2-
Molecular Weight804.55 g/mol
Exact Mass805.03
IUPAC Nameiridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
SMILESO=C(/C=C(\O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C9H2F14O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23;/h1-7,9-11H;1,24H;/q-1;;/b;2-1-;
InChIKeyWHTCFGXPOCIJMF-FJOGWHKWSA-N
XLogP8.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.55
LogP ≤ 58.36
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 iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5,5-Trifluoro-4-hydroxy-1-(3-methylisoquinolin-2-ium-2-yl)-4-(trifluoromethyl)pentan-2-one
CID 379629
(Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate
CID 5386487
(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
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
(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 iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one?
The IUPAC name of iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one (CID 58351400) is iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one.
What is the SMILES notation for iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one?
The canonical SMILES for iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one is O=C(/C=C(\O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one?
The InChIKey is WHTCFGXPOCIJMF-FJOGWHKWSA-N. The full InChI is InChI=1S/C15H10N.C9H2F14O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23;/h1-7,9-11H;1,24H;/q-1;;/b;2-1-;.
What are the key properties of iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one?
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one has a molecular weight of 804.55 g/mol, XLogP of 8.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one is sourced from PubChem (CID 58351400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).