3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

C38H37F3IrNO2- — CID 162128015

IUPAC3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESCC1CCC(C(O)=CC(=O)C2CCC(C(F)(F)F)CC2)CC1.[Ir].[c-]1ccc2ccccc2c1-c1ncc2c3c(cccc13)C=C2
InChIInChI=1S/C21H12N.C17H25F3O2.Ir/c1-2-8-17-14(5-1)6-3-9-18(17)21-19-10-4-7-15-11-12-16(13-22-21)20(15)19;1-11-2-4-12(5-3-11)15(21)10-16(22)13-6-8-14(9-7-13)17(18,19)20;/h1-8,10-13H;10-14,21H,2-9H2,1H3;/q-1;;
InChIKeyABFYVGPMMNRMEP-UHFFFAOYSA-N
MW788.93 g/mol
LogP10.53
Rot. Bonds4

About 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (PubChem CID 162128015) has the molecular formula C38H37F3IrNO2- and a molecular weight of 788.93 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
PubChem CID162128015
Molecular FormulaC38H37F3IrNO2-
Molecular Weight788.93 g/mol
Exact Mass789.24
IUPAC Name3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESCC1CCC(C(O)=CC(=O)C2CCC(C(F)(F)F)CC2)CC1.[Ir].[c-]1ccc2ccccc2c1-c1ncc2c3c(cccc13)C=C2
InChIInChI=1S/C21H12N.C17H25F3O2.Ir/c1-2-8-17-14(5-1)6-3-9-18(17)21-19-10-4-7-15-11-12-16(13-22-21)20(15)19;1-11-2-4-12(5-3-11)15(21)10-16(22)13-6-8-14(9-7-13)17(18,19)20;/h1-8,10-13H;10-14,21H,2-9H2,1H3;/q-1;;
InChIKeyABFYVGPMMNRMEP-UHFFFAOYSA-N
XLogP10.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.93
LogP ≤ 510.53
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 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene 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

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
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-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
CID 164815034
CID 164815034
(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
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
CID 59575301
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(2H-naphthalen-2-id-1-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 168816446
3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol
CID 58461043
1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one
CID 131339559
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
(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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (CID 162128015) is 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is CC1CCC(C(O)=CC(=O)C2CCC(C(F)(F)F)CC2)CC1.[Ir].[c-]1ccc2ccccc2c1-c1ncc2c3c(cccc13)C=C2.
What is the InChIKey of 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The InChIKey is ABFYVGPMMNRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N.C17H25F3O2.Ir/c1-2-8-17-14(5-1)6-3-9-18(17)21-19-10-4-7-15-11-12-16(13-22-21)20(15)19;1-11-2-4-12(5-3-11)15(21)10-16(22)13-6-8-14(9-7-13)17(18,19)20;/h1-8,10-13H;10-14,21H,2-9H2,1H3;/q-1;;.
What are the key properties of 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene has a molecular weight of 788.93 g/mol, XLogP of 10.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 162128015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).