dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C46H67IrN2O2SSi2- — CID 176855413

IUPACdicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](C)(C2CCCCC2)C2CCCCC2)sc2c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C33H43N2SSi2.C13H24O2.Ir/c1-23-30-32(36-33(23)38(5,26-15-8-6-9-16-26)27-17-10-7-11-18-27)31(35-22-34-30)25-20-24-14-12-13-19-28(24)29(21-25)37(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h12-14,19,21-22,26-27H,6-11,15-18H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMADAWUUYVCJDNC-DZTQYQPZSA-N
MW960.51 g/mol
LogP12.99
Rot. Bonds12

About dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 176855413) has the molecular formula C46H67IrN2O2SSi2- and a molecular weight of 960.51 g/mol. Its IUPAC name is dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Namedicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID176855413
Molecular FormulaC46H67IrN2O2SSi2-
Molecular Weight960.51 g/mol
Exact Mass960.41
IUPAC Namedicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](C)(C2CCCCC2)C2CCCCC2)sc2c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C33H43N2SSi2.C13H24O2.Ir/c1-23-30-32(36-33(23)38(5,26-15-8-6-9-16-26)27-17-10-7-11-18-27)31(35-22-34-30)25-20-24-14-12-13-19-28(24)29(21-25)37(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h12-14,19,21-22,26-27H,6-11,15-18H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMADAWUUYVCJDNC-DZTQYQPZSA-N
XLogP12.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.51
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane
CID 176855309
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[4-(2,2-dimethylpropyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932109
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
cyclohexyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]-bis(2-methylpropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660467
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[6-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]silane
CID 177122616
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 177073356
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]silane
CID 170932064
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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703051
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-(4-phenylphenyl)thieno[3,2-d]pyrimidine;iridium
CID 164703237
dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilylnaphthalen-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane
CID 176855311
CID 177109378
CID 177109378

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 176855413) is dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](C)(C2CCCCC2)C2CCCCC2)sc2c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12.[Ir].
What is the InChIKey of dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is MADAWUUYVCJDNC-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H43N2SSi2.C13H24O2.Ir/c1-23-30-32(36-33(23)38(5,26-15-8-6-9-16-26)27-17-10-7-11-18-27)31(35-22-34-30)25-20-24-14-12-13-19-28(24)29(21-25)37(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h12-14,19,21-22,26-27H,6-11,15-18H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 960.51 g/mol, XLogP of 12.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 176855413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).