(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine

C44H49F3IrNO3S- — CID 162500341

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)c2oc3cc(C)cc(C)c3c2c1.[Ir]
InChIInChI=1S/C31H25F3NOS.C13H24O2.Ir/c1-16-10-18(3)26-22-11-17(2)12-23(28(22)36-24(26)13-16)27-29-21(8-9-35-27)20-7-6-19(14-25(20)37-29)15-30(4,5)31(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-14H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHRQKESKYOJCMQG-DZTQYQPZSA-N
MW921.16 g/mol
LogP13.74
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 162500341) has the molecular formula C44H49F3IrNO3S- and a molecular weight of 921.16 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID162500341
Molecular FormulaC44H49F3IrNO3S-
Molecular Weight921.16 g/mol
Exact Mass921.30
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)c2oc3cc(C)cc(C)c3c2c1.[Ir]
InChIInChI=1S/C31H25F3NOS.C13H24O2.Ir/c1-16-10-18(3)26-22-11-17(2)12-23(28(22)36-24(26)13-16)27-29-21(8-9-35-27)20-7-6-19(14-25(20)37-29)15-30(4,5)31(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-14H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHRQKESKYOJCMQG-DZTQYQPZSA-N
XLogP13.74
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.16
LogP ≤ 513.74
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine (CID 162500341) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)c2oc3cc(C)cc(C)c3c2c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is HRQKESKYOJCMQG-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H25F3NOS.C13H24O2.Ir/c1-16-10-18(3)26-22-11-17(2)12-23(28(22)36-24(26)13-16)27-29-21(8-9-35-27)20-7-6-19(14-25(20)37-29)15-30(4,5)31(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-14H,15H2,1-5H3;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;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 921.16 g/mol, XLogP of 13.74, 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;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 162500341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).