(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium

C49H51F3IrNO2- — CID 155620736

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc(-c4ccccc4-c4ccccc4)c4cc(C(F)(F)F)ccc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C34H23F3N.C15H28O2.Ir/c1-21-16-22(2)18-25(17-21)33-32-24(14-15-38-33)19-30(31-20-26(34(35,36)37)12-13-29(31)32)28-11-7-6-10-27(28)23-8-4-3-5-9-23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-17,19-20H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyUCKPZPVLLSYYAP-SWPBDETKSA-N
MW935.16 g/mol
LogP14.47
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium (PubChem CID 155620736) has the molecular formula C49H51F3IrNO2- and a molecular weight of 935.16 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
PubChem CID155620736
Molecular FormulaC49H51F3IrNO2-
Molecular Weight935.16 g/mol
Exact Mass935.35
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc(-c4ccccc4-c4ccccc4)c4cc(C(F)(F)F)ccc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C34H23F3N.C15H28O2.Ir/c1-21-16-22(2)18-25(17-21)33-32-24(14-15-38-33)19-30(31-20-26(34(35,36)37)12-13-29(31)32)28-11-7-6-10-27(28)23-8-4-3-5-9-23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-17,19-20H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyUCKPZPVLLSYYAP-SWPBDETKSA-N
XLogP14.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.16
LogP ≤ 514.47
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium with MolForge

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Related Compounds

dysprosium(3+);5-methyl-2-(5-methyl-2-pyridinyl)pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168343811
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168343812
(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)-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
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
(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;N-methyl-1-[2-[3-methyl-5-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanamine;platinum
CID 58401445
(Z)-4-hydroxypent-3-en-2-one;3-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-phenylpyridine;platinum
CID 58401804
(Z)-4-hydroxypent-3-en-2-one;2-[3-methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401890
CID 58810983
CID 58810983
CID 58810989
CID 58810989

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium (CID 155620736) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc(-c4ccccc4-c4ccccc4)c4cc(C(F)(F)F)ccc4c23)cc(C)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium?
The InChIKey is UCKPZPVLLSYYAP-SWPBDETKSA-N. The full InChI is InChI=1S/C34H23F3N.C15H28O2.Ir/c1-21-16-22(2)18-25(17-21)33-32-24(14-15-38-33)19-30(31-20-26(34(35,36)37)12-13-29(31)32)28-11-7-6-10-27(28)23-8-4-3-5-9-23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-17,19-20H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium has a molecular weight of 935.16 g/mol, XLogP of 14.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium is sourced from PubChem (CID 155620736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).