bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium

C62H80F2IrN2O2-2 — CID 162459164

IUPACbis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(C)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[Ir]
InChIInChI=1S/2C24H28N.C14H24F2O2.Ir/c2*1-16(2)11-18-7-8-22-19(14-18)9-10-25-23(22)20-12-17(3)13-21(15-20)24(4,5)6;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;/h2*7-10,13-16H,11H2,1-6H3;8,10-11,18H,5-7,9H2,1-4H3;/q2*-1;;/b;;13-8-;/i2*9D,10D;;
InChIKeyXUAAUMYWSLWMSV-UONYSQATSA-N
MW1119.57 g/mol
LogP17.52
Rot. Bonds14

About bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium

bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium (PubChem CID 162459164) has the molecular formula C62H80F2IrN2O2-2 and a molecular weight of 1119.57 g/mol. Its IUPAC name is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium.

Molecular Properties

Compound Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
PubChem CID162459164
Molecular FormulaC62H80F2IrN2O2-2
Molecular Weight1119.57 g/mol
Exact Mass1119.61
IUPAC Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(C)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[Ir]
InChIInChI=1S/2C24H28N.C14H24F2O2.Ir/c2*1-16(2)11-18-7-8-22-19(14-18)9-10-25-23(22)20-12-17(3)13-21(15-20)24(4,5)6;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;/h2*7-10,13-16H,11H2,1-6H3;8,10-11,18H,5-7,9H2,1-4H3;/q2*-1;;/b;;13-8-;/i2*9D,10D;;
InChIKeyXUAAUMYWSLWMSV-UONYSQATSA-N
XLogP17.52
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.57
LogP ≤ 517.52
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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Frequently Asked Questions

What is the IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium?
The IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium (CID 162459164) is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium.
What is the SMILES notation for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium?
The canonical SMILES for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC(C)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[Ir].
What is the InChIKey of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium?
The InChIKey is XUAAUMYWSLWMSV-UONYSQATSA-N. The full InChI is InChI=1S/2C24H28N.C14H24F2O2.Ir/c2*1-16(2)11-18-7-8-22-19(14-18)9-10-25-23(22)20-12-17(3)13-21(15-20)24(4,5)6;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;/h2*7-10,13-16H,11H2,1-6H3;8,10-11,18H,5-7,9H2,1-4H3;/q2*-1;;/b;;13-8-;/i2*9D,10D;;.
What are the key properties of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium?
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium has a molecular weight of 1119.57 g/mol, XLogP of 17.52, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium is sourced from PubChem (CID 162459164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).