(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)

C57H44F6IrN4O2-2 — CID 58224575

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.FC(F)(F)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.FC(F)(F)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.[Ir]
InChIInChI=1S/2C23H12F3N2.C11H20O2.Ir/c2*24-23(25,26)15-11-9-14(10-12-15)20-13-27-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22(21)28-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1-6,8-13H;7,12H,1-6H3;/q2*-1;;/b;;8-7-;
InChIKeyGZCCNDKIJZMOQM-JKSWPDJKSA-N
MW1123.21 g/mol
LogP15.93
Rot. Bonds3

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide) (PubChem CID 58224575) has the molecular formula C57H44F6IrN4O2-2 and a molecular weight of 1123.21 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide).

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
PubChem CID58224575
Molecular FormulaC57H44F6IrN4O2-2
Molecular Weight1123.21 g/mol
Exact Mass1123.30
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.FC(F)(F)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.FC(F)(F)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.[Ir]
InChIInChI=1S/2C23H12F3N2.C11H20O2.Ir/c2*24-23(25,26)15-11-9-14(10-12-15)20-13-27-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22(21)28-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1-6,8-13H;7,12H,1-6H3;/q2*-1;;/b;;8-7-;
InChIKeyGZCCNDKIJZMOQM-JKSWPDJKSA-N
XLogP15.93
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.21
LogP ≤ 515.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224647
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
4,7-diphenyl-1,10-phenanthroline;europium;propane;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 145010484
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 149168867
4-hydroxypent-3-en-2-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 152985500
CID 153466574
CID 153466574
CID 153466579
CID 153466579
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153474955
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153502227
4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;iridium
CID 155619389
4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 155619430
4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 155619437

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide) (CID 58224575) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide).
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide) is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.FC(F)(F)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.FC(F)(F)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)?
The InChIKey is GZCCNDKIJZMOQM-JKSWPDJKSA-N. The full InChI is InChI=1S/2C23H12F3N2.C11H20O2.Ir/c2*24-23(25,26)15-11-9-14(10-12-15)20-13-27-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22(21)28-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1-6,8-13H;7,12H,1-6H3;/q2*-1;;/b;;8-7-;.
What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide) has a molecular weight of 1123.21 g/mol, XLogP of 15.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide) is sourced from PubChem (CID 58224575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).