(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane

C38H46IrNO2SSi- — CID 171764287

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1cc(-c2nccc3sc4cc([Si](C)(C)C)ccc4c23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C27H26NSSi.C11H20O2.Ir/c1-17(2)23-15-19(14-18-8-6-7-9-21(18)23)27-26-22-11-10-20(30(3,4)5)16-25(22)29-24(26)12-13-28-27;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-13,15-17H,1-5H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVVQAILKZRWSGNX-HXIBTQJOSA-N
MW801.16 g/mol
LogP10.83
Rot. Bonds4

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane (PubChem CID 171764287) has the molecular formula C38H46IrNO2SSi- and a molecular weight of 801.16 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane
PubChem CID171764287
Molecular FormulaC38H46IrNO2SSi-
Molecular Weight801.16 g/mol
Exact Mass801.27
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1cc(-c2nccc3sc4cc([Si](C)(C)C)ccc4c23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C27H26NSSi.C11H20O2.Ir/c1-17(2)23-15-19(14-18-8-6-7-9-21(18)23)27-26-22-11-10-20(30(3,4)5)16-25(22)29-24(26)12-13-28-27;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-13,15-17H,1-5H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVVQAILKZRWSGNX-HXIBTQJOSA-N
XLogP10.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.16
LogP ≤ 510.83
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764327
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane
CID 169078292
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 177293440
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane
CID 162482625
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 167354782
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane
CID 166018588
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718154
CID 164814840
CID 164814840
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;iridium
CID 166018618
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599323
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166026574
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717844

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane (CID 171764287) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1cc(-c2nccc3sc4cc([Si](C)(C)C)ccc4c23)[c-]c2ccccc12.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane?
The InChIKey is VVQAILKZRWSGNX-HXIBTQJOSA-N. The full InChI is InChI=1S/C27H26NSSi.C11H20O2.Ir/c1-17(2)23-15-19(14-18-8-6-7-9-21(18)23)27-26-22-11-10-20(30(3,4)5)16-25(22)29-24(26)12-13-28-27;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-13,15-17H,1-5H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane has a molecular weight of 801.16 g/mol, XLogP of 10.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane is sourced from PubChem (CID 171764287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).