(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine

C36H40IrNO2S- — CID 176651572

IUPAC(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)C(=O)/C=C(\O)C(C)C.CC(C)c1ccc2c(-c3nccc4c3sc3c(C(C)C)cccc34)[c-]ccc2c1.[Ir]
InChIInChI=1S/C27H24NS.C9H16O2.Ir/c1-16(2)18-11-12-21-19(15-18)7-5-9-22(21)25-27-24(13-14-28-25)23-10-6-8-20(17(3)4)26(23)29-27;1-6(2)8(10)5-9(11)7(3)4;/h5-8,10-17H,1-4H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyCBQOCHHXPIHMNV-QBBOVCHSSA-N
MW743.01 g/mol
LogP10.62
Rot. Bonds6

About (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine

(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 176651572) has the molecular formula C36H40IrNO2S- and a molecular weight of 743.01 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID176651572
Molecular FormulaC36H40IrNO2S-
Molecular Weight743.01 g/mol
Exact Mass743.24
IUPAC Name(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)C(=O)/C=C(\O)C(C)C.CC(C)c1ccc2c(-c3nccc4c3sc3c(C(C)C)cccc34)[c-]ccc2c1.[Ir]
InChIInChI=1S/C27H24NS.C9H16O2.Ir/c1-16(2)18-11-12-21-19(15-18)7-5-9-22(21)25-27-24(13-14-28-25)23-10-6-8-20(17(3)4)26(23)29-27;1-6(2)8(10)5-9(11)7(3)4;/h5-8,10-17H,1-4H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyCBQOCHHXPIHMNV-QBBOVCHSSA-N
XLogP10.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.01
LogP ≤ 510.62
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)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;6-propan-2-yl-4-(4-propan-2-ylquinolin-2-yl)-3H-[1]benzothiolo[3,2-b]pyridin-3-ide
CID 176651613
1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 153438234
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]quinoline
CID 167354924
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
CID 168744189
(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)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline
CID 167354464
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 170679295
(Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460295
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-fluoro-7-[2,4,6-tri(propan-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168736768
(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
1,6-di(propan-2-yl)naphthalene
CID 3016596
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline
CID 153460568

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine (CID 176651572) is (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine is CC(C)C(=O)/C=C(\O)C(C)C.CC(C)c1ccc2c(-c3nccc4c3sc3c(C(C)C)cccc34)[c-]ccc2c1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is CBQOCHHXPIHMNV-QBBOVCHSSA-N. The full InChI is InChI=1S/C27H24NS.C9H16O2.Ir/c1-16(2)18-11-12-21-19(15-18)7-5-9-22(21)25-27-24(13-14-28-25)23-10-6-8-20(17(3)4)26(23)29-27;1-6(2)8(10)5-9(11)7(3)4;/h5-8,10-17H,1-4H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;.
What are the key properties of (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine?
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 743.01 g/mol, XLogP of 10.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;8-propan-2-yl-1-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 176651572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).