(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline

C64H63F3IrN2O4-2 — CID 169055403

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(C)C)ccc23)c2oc3ccccc3c2c1.Cc1[c-]c(-c2nccc3cc(CCC(F)(F)F)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C26H22NO.C25H17F3NO.C13H24O2.Ir/c1-16(2)12-18-8-9-20-19(15-18)10-11-27-25(20)23-14-17(3)13-22-21-6-4-5-7-24(21)28-26(22)23;1-15-12-20-19-4-2-3-5-22(19)30-24(20)21(13-15)23-18-7-6-16(8-10-25(26,27)28)14-17(18)9-11-29-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13,15-16H,12H2,1-3H3;2-7,9,11-12,14H,8,10H2,1H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyOLMRZVDDPCOOEI-QPQRVQKTSA-N
MW1173.43 g/mol
LogP18.38
Rot. Bonds13

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline (PubChem CID 169055403) has the molecular formula C64H63F3IrN2O4-2 and a molecular weight of 1173.43 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline
PubChem CID169055403
Molecular FormulaC64H63F3IrN2O4-2
Molecular Weight1173.43 g/mol
Exact Mass1173.44
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(C)C)ccc23)c2oc3ccccc3c2c1.Cc1[c-]c(-c2nccc3cc(CCC(F)(F)F)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C26H22NO.C25H17F3NO.C13H24O2.Ir/c1-16(2)12-18-8-9-20-19(15-18)10-11-27-25(20)23-14-17(3)13-22-21-6-4-5-7-24(21)28-26(22)23;1-15-12-20-19-4-2-3-5-22(19)30-24(20)21(13-15)23-18-7-6-16(8-10-25(26,27)28)14-17(18)9-11-29-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13,15-16H,12H2,1-3H3;2-7,9,11-12,14H,8,10H2,1H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyOLMRZVDDPCOOEI-QPQRVQKTSA-N
XLogP18.38
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.43
LogP ≤ 518.38
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'}

Analyze (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline with MolForge

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Related Compounds

carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
CID 168847271
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6,6,9,9-tetramethyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-7,8-dihydrobenzo[g]isoquinoline
CID 176812549
(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
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-7-ethyl-6-hydroxy-3-methylnon-5-en-4-one;iridium
CID 153438254
CID 164723023
CID 164723023
(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium
CID 164787297
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 166026566
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium
CID 156677710
CID 166496784
CID 166496784
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-propan-2-ylsilane;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155638226
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-propan-2-ylsilane;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155637942

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline (CID 169055403) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(C)C)ccc23)c2oc3ccccc3c2c1.Cc1[c-]c(-c2nccc3cc(CCC(F)(F)F)ccc23)c2oc3ccccc3c2c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline?
The InChIKey is OLMRZVDDPCOOEI-QPQRVQKTSA-N. The full InChI is InChI=1S/C26H22NO.C25H17F3NO.C13H24O2.Ir/c1-16(2)12-18-8-9-20-19(15-18)10-11-27-25(20)23-14-17(3)13-22-21-6-4-5-7-24(21)28-26(22)23;1-15-12-20-19-4-2-3-5-22(19)30-24(20)21(13-15)23-18-7-6-16(8-10-25(26,27)28)14-17(18)9-11-29-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13,15-16H,12H2,1-3H3;2-7,9,11-12,14H,8,10H2,1H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline has a molecular weight of 1173.43 g/mol, XLogP of 18.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline is sourced from PubChem (CID 169055403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).