(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

C35H39IrN2O2S- — CID 176651613

IUPAC(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
SMILESCC(C)C(=O)/C=C(\O)C(C)C.CC(C)c1cc(-c2[c-]cnc3c2sc2c(C(C)C)cccc23)nc2ccccc12.[Ir]
InChIInChI=1S/C26H23N2S.C9H16O2.Ir/c1-15(2)17-9-7-10-20-24-26(29-25(17)20)19(12-13-27-24)23-14-21(16(3)4)18-8-5-6-11-22(18)28-23;1-6(2)8(10)5-9(11)7(3)4;/h5-11,13-16H,1-4H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyKJQOEJOHPZNLNH-QBBOVCHSSA-N
MW743.99 g/mol
LogP10.02
Rot. Bonds6

About (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

(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 (PubChem CID 176651613) has the molecular formula C35H39IrN2O2S- and a molecular weight of 743.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176651613
Molecular FormulaC35H39IrN2O2S-
Molecular Weight743.99 g/mol
Exact Mass744.24
IUPAC Name(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
SMILESCC(C)C(=O)/C=C(\O)C(C)C.CC(C)c1cc(-c2[c-]cnc3c2sc2c(C(C)C)cccc23)nc2ccccc12.[Ir]
InChIInChI=1S/C26H23N2S.C9H16O2.Ir/c1-15(2)17-9-7-10-20-24-26(29-25(17)20)19(12-13-27-24)23-14-21(16(3)4)18-8-5-6-11-22(18)28-23;1-6(2)8(10)5-9(11)7(3)4;/h5-11,13-16H,1-4H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyKJQOEJOHPZNLNH-QBBOVCHSSA-N
XLogP10.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.99
LogP ≤ 510.02
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
4-propan-2-yl-2-(6-propan-2-yldibenzothiophen-4-yl)quinoline
CID 176651591
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-(3H-pyridin-3-id-4-yloxy)isoquinoline
CID 153460568
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
ethane;7-propan-2-yl-1,3-benzothiazol-2-amine
CID 167552566
2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline
CID 170319291
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 164756941
5-propan-2-ylquinoline-2-carboxylic acid
CID 166734564
methyl 4-propan-2-ylquinoline-2-carboxylate
CID 138515929
[2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 156675556
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline
CID 169033046
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(=O)/C=C(\O)C(C)C.CC(C)c1cc(-c2[c-]cnc3c2sc2c(C(C)C)cccc23)nc2ccccc12.[Ir].
What is the InChIKey of (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?
The InChIKey is KJQOEJOHPZNLNH-QBBOVCHSSA-N. The full InChI is InChI=1S/C26H23N2S.C9H16O2.Ir/c1-15(2)17-9-7-10-20-24-26(29-25(17)20)19(12-13-27-24)23-14-21(16(3)4)18-8-5-6-11-22(18)28-23;1-6(2)8(10)5-9(11)7(3)4;/h5-11,13-16H,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;6-propan-2-yl-4-(4-propan-2-ylquinolin-2-yl)-3H-[1]benzothiolo[3,2-b]pyridin-3-ide?
(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 has a molecular weight of 743.99 g/mol, XLogP of 10.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176651613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).