(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

C39H40IrNO2S- — CID 167354924

IUPAC(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
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1ccc2c(-c3nc4ccccc4c4c3sc3ccccc34)[c-]ccc2c1.[Ir]
InChIInChI=1S/C28H20NS.C11H20O2.Ir/c1-17(2)18-14-15-20-19(16-18)8-7-11-21(20)27-28-26(22-9-3-5-12-24(22)29-27)23-10-4-6-13-25(23)30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12-17H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyIUIVDBDRBGXPIG-HXIBTQJOSA-N
MW779.04 g/mol
LogP11.43
Rot. Bonds3

About (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

(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 (PubChem CID 167354924) has the molecular formula C39H40IrNO2S- and a molecular weight of 779.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167354924
Molecular FormulaC39H40IrNO2S-
Molecular Weight779.04 g/mol
Exact Mass779.24
IUPAC Name(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
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1ccc2c(-c3nc4ccccc4c4c3sc3ccccc34)[c-]ccc2c1.[Ir]
InChIInChI=1S/C28H20NS.C11H20O2.Ir/c1-17(2)18-14-15-20-19(16-18)8-7-11-21(20)27-28-26(22-9-3-5-12-24(22)29-27)23-10-4-6-13-25(23)30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12-17H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyIUIVDBDRBGXPIG-HXIBTQJOSA-N
XLogP11.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.04
LogP ≤ 511.43
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 (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 with MolForge

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Related Compounds

(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
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
(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
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168815640
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168815656
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(2H-naphthalen-2-id-1-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 168816446
CID 164814935
CID 164814935
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
CID 168815120
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
CID 165170279
CID 165170279
CID 162220643
CID 162220643

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1ccc2c(-c3nc4ccccc4c4c3sc3ccccc34)[c-]ccc2c1.[Ir].
What is the InChIKey of (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?
The InChIKey is IUIVDBDRBGXPIG-HXIBTQJOSA-N. The full InChI is InChI=1S/C28H20NS.C11H20O2.Ir/c1-17(2)18-14-15-20-19(16-18)8-7-11-21(20)27-28-26(22-9-3-5-12-24(22)29-27)23-10-4-6-13-25(23)30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12-17H,1-2H3;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;6-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]quinoline?
(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 has a molecular weight of 779.04 g/mol, XLogP of 11.43, 3 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;6-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 167354924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).