15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C51H68IrNO2S- — CID 170678990

IUPAC15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc(-c2[c-]c3c([2H])c([2H])c([2H])c([2H])c3c(C(C)(C)C)c2[2H])c2sc3c4c(c(CC(C)(C)C)c([2H])c3c2c1[2H])C(C)(C)CCC4(C)C.[Ir]
InChIInChI=1S/C38H44NS.C13H24O2.Ir/c1-35(2,3)22-25-20-28-27-15-18-39-32(24-19-23-13-11-12-14-26(23)29(21-24)36(4,5)6)34(27)40-33(28)31-30(25)37(7,8)16-17-38(31,9)10;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-15,18,20-21H,16-17,22H2,1-10H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i11D,12D,13D,14D,15D,18D,20D,21D;;
InChIKeyWXMMDEFPLBGPAL-VPHJIEFHSA-N
MW959.44 g/mol
LogP15.17
Rot. Bonds9

About 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 170678990) has the molecular formula C51H68IrNO2S- and a molecular weight of 959.44 g/mol. Its IUPAC name is 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID170678990
Molecular FormulaC51H68IrNO2S-
Molecular Weight959.44 g/mol
Exact Mass959.51
IUPAC Name15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc(-c2[c-]c3c([2H])c([2H])c([2H])c([2H])c3c(C(C)(C)C)c2[2H])c2sc3c4c(c(CC(C)(C)C)c([2H])c3c2c1[2H])C(C)(C)CCC4(C)C.[Ir]
InChIInChI=1S/C38H44NS.C13H24O2.Ir/c1-35(2,3)22-25-20-28-27-15-18-39-32(24-19-23-13-11-12-14-26(23)29(21-24)36(4,5)6)34(27)40-33(28)31-30(25)37(7,8)16-17-38(31,9)10;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-15,18,20-21H,16-17,22H2,1-10H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i11D,12D,13D,14D,15D,18D,20D,21D;;
InChIKeyWXMMDEFPLBGPAL-VPHJIEFHSA-N
XLogP15.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.44
LogP ≤ 515.17
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'}

Analyze 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-deuterio-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164932033
1-[15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-9-(trideuteriomethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,7,9,11(16),12,14-hexaen-8-yl]-2,2-dimethylpropane-1,1-diol;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170679130
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4,4,7,7,9-hexamethyl-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678812
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 170678902
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3,3,6,6,9-pentamethyl-15-(1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679308
14-(4-deuterio-1H-naphthalen-1-id-2-yl)-3,3,5,5-tetramethyl-16-thia-11,13-diazatetracyclo[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 176812448
17-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,5,7,7-tetramethyl-3,19-dithia-14,16-diazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),10,13(18),14,16-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177270789
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
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
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium
CID 176784802
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779859

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 170678990) is 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc(-c2[c-]c3c([2H])c([2H])c([2H])c([2H])c3c(C(C)(C)C)c2[2H])c2sc3c4c(c(CC(C)(C)C)c([2H])c3c2c1[2H])C(C)(C)CCC4(C)C.[Ir].
What is the InChIKey of 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is WXMMDEFPLBGPAL-VPHJIEFHSA-N. The full InChI is InChI=1S/C38H44NS.C13H24O2.Ir/c1-35(2,3)22-25-20-28-27-15-18-39-32(24-19-23-13-11-12-14-26(23)29(21-24)36(4,5)6)34(27)40-33(28)31-30(25)37(7,8)16-17-38(31,9)10;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-15,18,20-21H,16-17,22H2,1-10H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i11D,12D,13D,14D,15D,18D,20D,21D;;.
What are the key properties of 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 959.44 g/mol, XLogP of 15.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butyl-3,5,6,7,8-pentadeuterio-1H-naphthalen-1-id-2-yl)-9,12,13-trideuterio-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 170678990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).