(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium

C39H42F2IrNO2S- — CID 171764265

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc(F)c(-c2cc3ccnc(-c4[c-]c5ccccc5cc4)c3s2)c1F.[Ir]
InChIInChI=1S/C24H14F2NS.C15H28O2.Ir/c1-14-6-9-19(25)21(22(14)26)20-13-18-10-11-27-23(24(18)28-20)17-8-7-15-4-2-3-5-16(15)12-17;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-11,13H,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyMUTCKGDVMHJZFF-SWPBDETKSA-N
MW819.05 g/mol
LogP11.82
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium (PubChem CID 171764265) has the molecular formula C39H42F2IrNO2S- and a molecular weight of 819.05 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
PubChem CID171764265
Molecular FormulaC39H42F2IrNO2S-
Molecular Weight819.05 g/mol
Exact Mass819.25
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc(F)c(-c2cc3ccnc(-c4[c-]c5ccccc5cc4)c3s2)c1F.[Ir]
InChIInChI=1S/C24H14F2NS.C15H28O2.Ir/c1-14-6-9-19(25)21(22(14)26)20-13-18-10-11-27-23(24(18)28-20)17-8-7-15-4-2-3-5-16(15)12-17;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-11,13H,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyMUTCKGDVMHJZFF-SWPBDETKSA-N
XLogP11.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.05
LogP ≤ 511.82
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)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium with MolForge

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

Launch Full Analysis

Related Compounds

pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);2-(2,6-difluorophenyl)-7-(4-methyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;2-(3,5-difluorophenyl)-3-methyl-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;2-(2-fluoro-4-methylphenyl)-7-(4-methyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;2-(3-fluoro-2-methylphenyl)-7-(4-methyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;2-(2-fluoro-4-propan-2-ylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;pentakis(iridium)
CID 163457672
2-(1-benzofuran-3-yl)-7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718216
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460288
7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 171435639
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane
CID 169078292
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
CID 162482605
7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 164702989
CID 176851450
CID 176851450
(3-benzo[f]isoquinolin-4-yl-4H-naphthalen-4-id-1-yl)-trimethylgermane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162482642
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzothiophen-7-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718695
2-(1-benzothiophen-2-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717612

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium (CID 171764265) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc(F)c(-c2cc3ccnc(-c4[c-]c5ccccc5cc4)c3s2)c1F.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium?
The InChIKey is MUTCKGDVMHJZFF-SWPBDETKSA-N. The full InChI is InChI=1S/C24H14F2NS.C15H28O2.Ir/c1-14-6-9-19(25)21(22(14)26)20-13-18-10-11-27-23(24(18)28-20)17-8-7-15-4-2-3-5-16(15)12-17;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-11,13H,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium has a molecular weight of 819.05 g/mol, XLogP of 11.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium is sourced from PubChem (CID 171764265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).