tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline

C207H218F4Ir4N8O8-8 — CID 161480014

IUPACtris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline
SMILESCC(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CCC(CC)C(=O)C=C(O)C(CC(C)C)CC(C)C.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncc(C)c3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C22H17FN.3C21H15FN.2C18H16N.C17H32O2.2C15H10N.3C13H24O2.4Ir/c1-13-11-16(12-14(2)15(13)3)22-20-8-7-19-17(5-4-6-21(19)23)18(20)9-10-24-22;3*1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-12-8-13(2)10-15(9-12)18-17-7-5-4-6-16(17)14(3)11-19-18;1-13(2)15-8-9-17-16(12-15)10-11-19-18(17)14-6-4-3-5-7-14;1-7-14(8-2)16(18)11-17(19)15(9-12(3)4)10-13(5)6;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-11H,1-3H3;3*3-11H,1-2H3;4-9,11H,1-3H3;3-6,8-13H,1-2H3;11-15,19H,7-10H2,1-6H3;1-7,9-11H;1-6,8-11H;3*9-11,14H,5-8H2,1-4H3;;;;/q6*-1;;2*-1;;;;;;;
InChIKeyZDCDVVCTTZULJH-UHFFFAOYSA-N
MW3790.93 g/mol
LogP56.35
Rot. Bonds39

About tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline

tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline (PubChem CID 161480014) has the molecular formula C207H218F4Ir4N8O8-8 and a molecular weight of 3790.93 g/mol. Its IUPAC name is tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline.

Molecular Properties

Compound Nametris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline
PubChem CID161480014
Molecular FormulaC207H218F4Ir4N8O8-8
Molecular Weight3790.93 g/mol
Exact Mass3791.54
IUPAC Nametris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline
SMILESCC(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CCC(CC)C(=O)C=C(O)C(CC(C)C)CC(C)C.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncc(C)c3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C22H17FN.3C21H15FN.2C18H16N.C17H32O2.2C15H10N.3C13H24O2.4Ir/c1-13-11-16(12-14(2)15(13)3)22-20-8-7-19-17(5-4-6-21(19)23)18(20)9-10-24-22;3*1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-12-8-13(2)10-15(9-12)18-17-7-5-4-6-16(17)14(3)11-19-18;1-13(2)15-8-9-17-16(12-15)10-11-19-18(17)14-6-4-3-5-7-14;1-7-14(8-2)16(18)11-17(19)15(9-12(3)4)10-13(5)6;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-11H,1-3H3;3*3-11H,1-2H3;4-9,11H,1-3H3;3-6,8-13H,1-2H3;11-15,19H,7-10H2,1-6H3;1-7,9-11H;1-6,8-11H;3*9-11,14H,5-8H2,1-4H3;;;;/q6*-1;;2*-1;;;;;;;
InChIKeyZDCDVVCTTZULJH-UHFFFAOYSA-N
XLogP56.35
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003790.93
LogP ≤ 556.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638827
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 155620580
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane
CID 164733499
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;5-fluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;iridium
CID 171430139
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639383
6-(1-adamantyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639038
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302
(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 153455561
1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 153438234
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium
CID 169078275
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
CID 168744189

Frequently Asked Questions

What is the IUPAC name of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline?
The IUPAC name of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline (CID 161480014) is tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline.
What is the SMILES notation for tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline?
The canonical SMILES for tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline is CC(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CCC(CC)C(=O)C=C(O)C(CC(C)C)CC(C)C.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncc(C)c3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline?
The InChIKey is ZDCDVVCTTZULJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN.3C21H15FN.2C18H16N.C17H32O2.2C15H10N.3C13H24O2.4Ir/c1-13-11-16(12-14(2)15(13)3)22-20-8-7-19-17(5-4-6-21(19)23)18(20)9-10-24-22;3*1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-12-8-13(2)10-15(9-12)18-17-7-5-4-6-16(17)14(3)11-19-18;1-13(2)15-8-9-17-16(12-15)10-11-19-18(17)14-6-4-3-5-7-14;1-7-14(8-2)16(18)11-17(19)15(9-12(3)4)10-13(5)6;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-11H,1-3H3;3*3-11H,1-2H3;4-9,11H,1-3H3;3-6,8-13H,1-2H3;11-15,19H,7-10H2,1-6H3;1-7,9-11H;1-6,8-11H;3*9-11,14H,5-8H2,1-4H3;;;;/q6*-1;;2*-1;;;;;;;.
What are the key properties of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline?
tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline has a molecular weight of 3790.93 g/mol, XLogP of 56.35, 39 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline is sourced from PubChem (CID 161480014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).