[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline

C35H36F3IrNO2 — CID 59859365

IUPAC[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
SMILESCC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C24H15F3N.C11H20O2.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-9,11-14H,1H3;7,12H,1-6H3;/q-1;;/p+1/b;8-7-;
InChIKeyQXEFJKGHODNLOI-HXIBTQJOSA-O
MW751.89 g/mol
LogP9.61
Rot. Bonds2

About [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline

[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (PubChem CID 59859365) has the molecular formula C35H36F3IrNO2 and a molecular weight of 751.89 g/mol. Its IUPAC name is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.

Molecular Properties

Compound Name[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
PubChem CID59859365
Molecular FormulaC35H36F3IrNO2
Molecular Weight751.89 g/mol
Exact Mass752.23
IUPAC Name[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
SMILESCC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C24H15F3N.C11H20O2.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-9,11-14H,1H3;7,12H,1-6H3;/q-1;;/p+1/b;8-7-;
InChIKeyQXEFJKGHODNLOI-HXIBTQJOSA-O
XLogP9.61
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;trimethyl-[2-(3-methylbenzene-6-id-1-yl)quinolin-6-yl]silane
CID 57661223
[2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinolin-6-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57661226
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739179
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;iridium;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739237
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739261
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 57944228
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 58162361
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
CID 59288700
iridium;2-[9-phenyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859319
2-[9,9-bis(trifluoromethyl)-2H-fluoren-2-id-3-yl]quinoline;iridium
CID 59859321

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The IUPAC name of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (CID 59859365) is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.
What is the SMILES notation for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The canonical SMILES for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir].
What is the InChIKey of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The InChIKey is QXEFJKGHODNLOI-HXIBTQJOSA-O. The full InChI is InChI=1S/C24H15F3N.C11H20O2.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-9,11-14H,1H3;7,12H,1-6H3;/q-1;;/p+1/b;8-7-;.
What are the key properties of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline has a molecular weight of 751.89 g/mol, XLogP of 9.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is sourced from PubChem (CID 59859365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).