(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene

C44H44IrNO2S- — CID 171581592

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nccc3sc4c(c23)-c2ccccc2CC4)cc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C31H20NS.C13H24O2.Ir/c1-2-8-20(9-3-1)26-19-23(18-22-11-5-6-12-24(22)26)31-30-28(16-17-32-31)33-27-15-14-21-10-4-7-13-25(21)29(27)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-13,16-17,19H,14-15H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXLQMKWQBFGTLGA-DZTQYQPZSA-N
MW843.12 g/mol
LogP12.22
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene (PubChem CID 171581592) has the molecular formula C44H44IrNO2S- and a molecular weight of 843.12 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
PubChem CID171581592
Molecular FormulaC44H44IrNO2S-
Molecular Weight843.12 g/mol
Exact Mass843.27
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nccc3sc4c(c23)-c2ccccc2CC4)cc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C31H20NS.C13H24O2.Ir/c1-2-8-20(9-3-1)26-19-23(18-22-11-5-6-12-24(22)26)31-30-28(16-17-32-31)33-27-15-14-21-10-4-7-13-25(21)29(27)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-13,16-17,19H,14-15H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXLQMKWQBFGTLGA-DZTQYQPZSA-N
XLogP12.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.12
LogP ≤ 512.22
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'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
CID 171581328
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-3,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
CID 171581668
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581422
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581649
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-3,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581404
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(2-methylpropyl)-12-(4-phenyl-1H-naphthalen-1-id-2-yl)-17-oxa-6,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581653
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581248
16-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-3,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581182
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide
CID 172528342
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450441
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;12-(4-phenyl-1H-naphthalen-1-id-2-yl)-17-thia-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581382
14-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-16-thia-13-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162503693

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene (CID 171581592) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nccc3sc4c(c23)-c2ccccc2CC4)cc(-c2ccccc2)c2ccccc12.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene?
The InChIKey is XLQMKWQBFGTLGA-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H20NS.C13H24O2.Ir/c1-2-8-20(9-3-1)26-19-23(18-22-11-5-6-12-24(22)26)31-30-28(16-17-32-31)33-27-15-14-21-10-4-7-13-25(21)29(27)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-13,16-17,19H,14-15H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene has a molecular weight of 843.12 g/mol, XLogP of 12.22, 9 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-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene is sourced from PubChem (CID 171581592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).