6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium

C47H57F3IrNO2- — CID 156621922

IUPAC6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium
SMILESCC1(C)CCC(/C(O)=C/C(=O)C(C)(C)C(F)(F)F)CC1.CC1(C)CCC(c2cc(-c3nccc4cc(C5CCCC5)ccc34)[c-]c3ccccc23)CC1.[Ir]
InChIInChI=1S/C32H34N.C15H23F3O2.Ir/c1-32(2)16-13-23(14-17-32)30-21-27(20-25-9-5-6-10-28(25)30)31-29-12-11-24(22-7-3-4-8-22)19-26(29)15-18-33-31;1-13(2)7-5-10(6-8-13)11(19)9-12(20)14(3,4)15(16,17)18;/h5-6,9-12,15,18-19,21-23H,3-4,7-8,13-14,16-17H2,1-2H3;9-10,19H,5-8H2,1-4H3;/q-1;;/b;11-9-;
InChIKeyUCHWSRLFZXNGSE-UTAAMMLDSA-N
MW917.19 g/mol
LogP14.00
Rot. Bonds6

About 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium

6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium (PubChem CID 156621922) has the molecular formula C47H57F3IrNO2- and a molecular weight of 917.19 g/mol. Its IUPAC name is 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium.

Molecular Properties

Compound Name6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium
PubChem CID156621922
Molecular FormulaC47H57F3IrNO2-
Molecular Weight917.19 g/mol
Exact Mass917.40
IUPAC Name6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium
SMILESCC1(C)CCC(/C(O)=C/C(=O)C(C)(C)C(F)(F)F)CC1.CC1(C)CCC(c2cc(-c3nccc4cc(C5CCCC5)ccc34)[c-]c3ccccc23)CC1.[Ir]
InChIInChI=1S/C32H34N.C15H23F3O2.Ir/c1-32(2)16-13-23(14-17-32)30-21-27(20-25-9-5-6-10-28(25)30)31-29-12-11-24(22-7-3-4-8-22)19-26(29)15-18-33-31;1-13(2)7-5-10(6-8-13)11(19)9-12(20)14(3,4)15(16,17)18;/h5-6,9-12,15,18-19,21-23H,3-4,7-8,13-14,16-17H2,1-2H3;9-10,19H,5-8H2,1-4H3;/q-1;;/b;11-9-;
InChIKeyUCHWSRLFZXNGSE-UTAAMMLDSA-N
XLogP14.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.19
LogP ≤ 514.00
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 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium with MolForge

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Related Compounds

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
(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
(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
(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
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224575
CID 58810983
CID 58810983
CID 58810991
CID 58810991
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
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 59476037
(Z)-4-hydroxypent-3-en-2-one;iridium;1-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 59476039
1-[3-[3,5-Bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium
CID 59512886

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium?
The IUPAC name of 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium (CID 156621922) is 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium.
What is the SMILES notation for 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium?
The canonical SMILES for 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium is CC1(C)CCC(/C(O)=C/C(=O)C(C)(C)C(F)(F)F)CC1.CC1(C)CCC(c2cc(-c3nccc4cc(C5CCCC5)ccc34)[c-]c3ccccc23)CC1.[Ir].
What is the InChIKey of 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium?
The InChIKey is UCHWSRLFZXNGSE-UTAAMMLDSA-N. The full InChI is InChI=1S/C32H34N.C15H23F3O2.Ir/c1-32(2)16-13-23(14-17-32)30-21-27(20-25-9-5-6-10-28(25)30)31-29-12-11-24(22-7-3-4-8-22)19-26(29)15-18-33-31;1-13(2)7-5-10(6-8-13)11(19)9-12(20)14(3,4)15(16,17)18;/h5-6,9-12,15,18-19,21-23H,3-4,7-8,13-14,16-17H2,1-2H3;9-10,19H,5-8H2,1-4H3;/q-1;;/b;11-9-;.
What are the key properties of 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium?
6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium has a molecular weight of 917.19 g/mol, XLogP of 14.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium is sourced from PubChem (CID 156621922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).