(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C46H55F3IrNO3S- — CID 165168097

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(CC(C)(C)C(F)(F)F)ccc2c1sc1c(-c3[c-]c4ccccc4c4c3OC(C)(C)C4(C)C)nccc12.[Ir]
InChIInChI=1S/C33H31F3NOS.C13H24O2.Ir/c1-18-20(17-30(2,3)33(34,35)36)12-13-22-23-14-15-37-26(29(23)39-28(18)22)24-16-19-10-8-9-11-21(19)25-27(24)38-32(6,7)31(25,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15H,17H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOETJZXMMRTWDFB-DZTQYQPZSA-N
MW951.23 g/mol
LogP13.83
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 165168097) has the molecular formula C46H55F3IrNO3S- and a molecular weight of 951.23 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID165168097
Molecular FormulaC46H55F3IrNO3S-
Molecular Weight951.23 g/mol
Exact Mass951.35
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(CC(C)(C)C(F)(F)F)ccc2c1sc1c(-c3[c-]c4ccccc4c4c3OC(C)(C)C4(C)C)nccc12.[Ir]
InChIInChI=1S/C33H31F3NOS.C13H24O2.Ir/c1-18-20(17-30(2,3)33(34,35)36)12-13-22-23-14-15-37-26(29(23)39-28(18)22)24-16-19-10-8-9-11-21(19)25-27(24)38-32(6,7)31(25,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15H,17H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOETJZXMMRTWDFB-DZTQYQPZSA-N
XLogP13.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.23
LogP ≤ 513.83
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)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599294
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599309
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599315
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599328
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599341
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 154599386
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 154599414
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599418
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599427
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599447
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 154599460
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599488

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 165168097) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(CC(C)(C)C(F)(F)F)ccc2c1sc1c(-c3[c-]c4ccccc4c4c3OC(C)(C)C4(C)C)nccc12.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is OETJZXMMRTWDFB-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H31F3NOS.C13H24O2.Ir/c1-18-20(17-30(2,3)33(34,35)36)12-13-22-23-14-15-37-26(29(23)39-28(18)22)24-16-19-10-8-9-11-21(19)25-27(24)38-32(6,7)31(25,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15H,17H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 951.23 g/mol, XLogP of 13.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-(1,1,2,2-tetramethyl-5H-benzo[e][1]benzofuran-5-id-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 165168097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).