bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium

C57H65F3IrN2O2-2 — CID 155639333

IUPACbis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/2C22H22N.C13H21F3O2.Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-12,14,17H,3-6H2,1-2H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*10D;;
InChIKeyHGRUESHPFNSVHT-LUSUFHKTSA-N
MW1061.38 g/mol
LogP16.36
Rot. Bonds11

About bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium

bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 155639333) has the molecular formula C57H65F3IrN2O2-2 and a molecular weight of 1061.38 g/mol. Its IUPAC name is bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Namebis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
PubChem CID155639333
Molecular FormulaC57H65F3IrN2O2-2
Molecular Weight1061.38 g/mol
Exact Mass1061.48
IUPAC Namebis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/2C22H22N.C13H21F3O2.Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-12,14,17H,3-6H2,1-2H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*10D;;
InChIKeyHGRUESHPFNSVHT-LUSUFHKTSA-N
XLogP16.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.38
LogP ≤ 516.36
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'}

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Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 135979147
iridium;4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 136146957
1,1,1,2,2,3,3-Heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 147792512
3,7-Diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium
CID 148489878
CID 153466574
CID 153466574
CID 153466579
CID 153466579
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 153474937

Frequently Asked Questions

What is the IUPAC name of bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (CID 155639333) is bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].
What is the InChIKey of bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is HGRUESHPFNSVHT-LUSUFHKTSA-N. The full InChI is InChI=1S/2C22H22N.C13H21F3O2.Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-12,14,17H,3-6H2,1-2H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*10D;;.
What are the key properties of bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1061.38 g/mol, XLogP of 16.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 155639333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).