(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline

C47H48IrNO2- — CID 164727800

IUPAC(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline
SMILESO=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir].[c-]1ccccc1-c1cc(-c2ccc3c(c2)CC2(Cc4ccccc4C2)C3)c2ccccc2n1
InChIInChI=1S/C32H24N.C15H24O2.Ir/c1-2-8-22(9-3-1)31-17-29(28-12-6-7-13-30(28)33-31)23-14-15-26-20-32(21-27(26)16-23)18-24-10-4-5-11-25(24)19-32;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-8,10-17H,18-21H2;11-13,16H,1-10H2;/q-1;;/b;14-11-;
InChIKeyUVNVGUDYYURARR-CKWHXWLXSA-N
MW851.12 g/mol
LogP11.41
Rot. Bonds5

About (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline

(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline (PubChem CID 164727800) has the molecular formula C47H48IrNO2- and a molecular weight of 851.12 g/mol. Its IUPAC name is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline.

Molecular Properties

Compound Name(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline
PubChem CID164727800
Molecular FormulaC47H48IrNO2-
Molecular Weight851.12 g/mol
Exact Mass851.33
IUPAC Name(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline
SMILESO=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir].[c-]1ccccc1-c1cc(-c2ccc3c(c2)CC2(Cc4ccccc4C2)C3)c2ccccc2n1
InChIInChI=1S/C32H24N.C15H24O2.Ir/c1-2-8-22(9-3-1)31-17-29(28-12-6-7-13-30(28)33-31)23-14-15-26-20-32(21-27(26)16-23)18-24-10-4-5-11-25(24)19-32;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-8,10-17H,18-21H2;11-13,16H,1-10H2;/q-1;;/b;14-11-;
InChIKeyUVNVGUDYYURARR-CKWHXWLXSA-N
XLogP11.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.12
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline 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

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]
CID 164727641
6-tert-butyl-2-(2H-naphthalen-2-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
CID 159063564
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
CID 154591164
7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
CID 158538582
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354555
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354504
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
CID 170527410
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium
CID 171762262
7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
CID 159707798
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide
CID 171590683
iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170527937
8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 167354689

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline?
The IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline (CID 164727800) is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline.
What is the SMILES notation for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline?
The canonical SMILES for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline is O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir].[c-]1ccccc1-c1cc(-c2ccc3c(c2)CC2(Cc4ccccc4C2)C3)c2ccccc2n1.
What is the InChIKey of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline?
The InChIKey is UVNVGUDYYURARR-CKWHXWLXSA-N. The full InChI is InChI=1S/C32H24N.C15H24O2.Ir/c1-2-8-22(9-3-1)31-17-29(28-12-6-7-13-30(28)33-31)23-14-15-26-20-32(21-27(26)16-23)18-24-10-4-5-11-25(24)19-32;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-8,10-17H,18-21H2;11-13,16H,1-10H2;/q-1;;/b;14-11-;.
What are the key properties of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline?
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline has a molecular weight of 851.12 g/mol, XLogP of 11.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline is sourced from PubChem (CID 164727800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).