(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

C38H37F3IrNO3S- — CID 162500373

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)[c-]c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C25H13F3NOS.C13H24O2.Ir/c1-13-11-14(12-20-21(13)17-5-2-3-8-19(17)30-20)22-24-16(9-10-29-22)15-6-4-7-18(23(15)31-24)25(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPLDZOZOVTDNUNR-DZTQYQPZSA-N
MW837.00 g/mol
LogP12.01
Rot. Bonds8

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 162500373) has the molecular formula C38H37F3IrNO3S- and a molecular weight of 837.00 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID162500373
Molecular FormulaC38H37F3IrNO3S-
Molecular Weight837.00 g/mol
Exact Mass837.21
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)[c-]c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C25H13F3NOS.C13H24O2.Ir/c1-13-11-14(12-20-21(13)17-5-2-3-8-19(17)30-20)22-24-16(9-10-29-22)15-6-4-7-18(23(15)31-24)25(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPLDZOZOVTDNUNR-DZTQYQPZSA-N
XLogP12.01
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.00
LogP ≤ 512.01
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;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (CID 162500373) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)[c-]c2oc3ccccc3c12.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is PLDZOZOVTDNUNR-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H13F3NOS.C13H24O2.Ir/c1-13-11-14(12-20-21(13)17-5-2-3-8-19(17)30-20)22-24-16(9-10-29-22)15-6-4-7-18(23(15)31-24)25(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11H,1H3;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;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 837.00 g/mol, XLogP of 12.01, 8 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;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 162500373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).