3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline

C45H53F3IrNO2- — CID 161311956

IUPAC3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline
SMILESCC1CCC(C(O)=CC(=O)C2CCC(C(F)(F)F)CC2)CC1.CCCC1CCC(c2ccc3ccnc(-c4[c-]ccc5ccccc45)c3c2)CC1.[Ir]
InChIInChI=1S/C28H28N.C17H25F3O2.Ir/c1-2-6-20-11-13-21(14-12-20)24-16-15-23-17-18-29-28(27(23)19-24)26-10-5-8-22-7-3-4-9-25(22)26;1-11-2-4-12(5-3-11)15(21)10-16(22)13-6-8-14(9-7-13)17(18,19)20;/h3-5,7-9,15-21H,2,6,11-14H2,1H3;10-14,21H,2-9H2,1H3;/q-1;;
InChIKeyVBTAONARLFFIIR-UHFFFAOYSA-N
MW889.13 g/mol
LogP13.12
Rot. Bonds7

About 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline

3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline (PubChem CID 161311956) has the molecular formula C45H53F3IrNO2- and a molecular weight of 889.13 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline.

Molecular Properties

Compound Name3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline
PubChem CID161311956
Molecular FormulaC45H53F3IrNO2-
Molecular Weight889.13 g/mol
Exact Mass889.37
IUPAC Name3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline
SMILESCC1CCC(C(O)=CC(=O)C2CCC(C(F)(F)F)CC2)CC1.CCCC1CCC(c2ccc3ccnc(-c4[c-]ccc5ccccc45)c3c2)CC1.[Ir]
InChIInChI=1S/C28H28N.C17H25F3O2.Ir/c1-2-6-20-11-13-21(14-12-20)24-16-15-23-17-18-29-28(27(23)19-24)26-10-5-8-22-7-3-4-9-25(22)26;1-11-2-4-12(5-3-11)15(21)10-16(22)13-6-8-14(9-7-13)17(18,19)20;/h3-5,7-9,15-21H,2,6,11-14H2,1H3;10-14,21H,2-9H2,1H3;/q-1;;
InChIKeyVBTAONARLFFIIR-UHFFFAOYSA-N
XLogP13.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.13
LogP ≤ 513.12
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'}

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Related Compounds

US11124537, Table 3.28.1
CID 129304745
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-isoquinolin-1-ylethanone
CID 117663835
2-[[5-(4-Fluorophenyl)quinolin-8-yl]methyl]-3-hydroxycyclohex-2-en-1-one
CID 176430029
2-[1-[4-(Trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid
CID 12851873
2-[1-[3-(Trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid
CID 20533908
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(2-pyridin-2-ylethyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995243
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(2-pyridin-3-ylethyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995437
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995794
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995795
(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53344825
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
(Z)-4-hydroxypent-3-en-2-one;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 59476032

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline?
The IUPAC name of 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline (CID 161311956) is 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline.
What is the SMILES notation for 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline?
The canonical SMILES for 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline is CC1CCC(C(O)=CC(=O)C2CCC(C(F)(F)F)CC2)CC1.CCCC1CCC(c2ccc3ccnc(-c4[c-]ccc5ccccc45)c3c2)CC1.[Ir].
What is the InChIKey of 3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline?
The InChIKey is VBTAONARLFFIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N.C17H25F3O2.Ir/c1-2-6-20-11-13-21(14-12-20)24-16-15-23-17-18-29-28(27(23)19-24)26-10-5-8-22-7-3-4-9-25(22)26;1-11-2-4-12(5-3-11)15(21)10-16(22)13-6-8-14(9-7-13)17(18,19)20;/h3-5,7-9,15-21H,2,6,11-14H2,1H3;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;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline?
3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline has a molecular weight of 889.13 g/mol, XLogP of 13.12, 7 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;1-(2H-naphthalen-2-id-1-yl)-7-(4-propylcyclohexyl)isoquinoline is sourced from PubChem (CID 161311956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).