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

C54H55F3IrN2O2-2 — CID 155620573

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2cc3cc(C(F)(F)F)ccc3c3ccncc23)cc(C)c1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C22H15F3N.C17H12N.C15H28O2.Ir/c1-13-7-14(2)9-15(8-13)20-11-16-10-17(22(23,24)25)3-4-18(16)19-5-6-26-12-21(19)20;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-8,10-12H,1-2H3;1-9,11-13H;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;
InChIKeyQSXPENORQAPYFZ-OPOCARAMSA-N
MW1013.26 g/mol
LogP15.35
Rot. Bonds10

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

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine (PubChem CID 155620573) has the molecular formula C54H55F3IrN2O2-2 and a molecular weight of 1013.26 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine
PubChem CID155620573
Molecular FormulaC54H55F3IrN2O2-2
Molecular Weight1013.26 g/mol
Exact Mass1013.39
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2cc3cc(C(F)(F)F)ccc3c3ccncc23)cc(C)c1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C22H15F3N.C17H12N.C15H28O2.Ir/c1-13-7-14(2)9-15(8-13)20-11-16-10-17(22(23,24)25)3-4-18(16)19-5-6-26-12-21(19)20;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-8,10-12H,1-2H3;1-9,11-13H;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;
InChIKeyQSXPENORQAPYFZ-OPOCARAMSA-N
XLogP15.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.26
LogP ≤ 515.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine 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
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;3-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-phenylpyridine;platinum
CID 58401804
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
[3,5-bis(trifluoromethyl)phenyl]-[4-(6-phenyl-3-pyridinyl)phenyl]methanone;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;platinum
CID 59538619
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 135979147
iridium;4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 136146957

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine (CID 155620573) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2cc3cc(C(F)(F)F)ccc3c3ccncc23)cc(C)c1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine?
The InChIKey is QSXPENORQAPYFZ-OPOCARAMSA-N. The full InChI is InChI=1S/C22H15F3N.C17H12N.C15H28O2.Ir/c1-13-7-14(2)9-15(8-13)20-11-16-10-17(22(23,24)25)3-4-18(16)19-5-6-26-12-21(19)20;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-8,10-12H,1-2H3;1-9,11-13H;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine has a molecular weight of 1013.26 g/mol, XLogP of 15.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine is sourced from PubChem (CID 155620573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).