bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium

C59H75FIrN2O2-2 — CID 162459221

IUPACbis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CCF.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[Ir]
InChIInChI=1S/2C23H26N.C13H23FO2.Ir/c2*1-15(2)17-7-8-21-18(13-17)9-10-24-22(21)19-11-16(3)12-20(14-19)23(4,5)6;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;/h2*7-10,12-15H,1-6H3;9-11,16H,4-8H2,1-3H3;/q2*-1;;/b;;13-9-;/i2*9D,10D;;
InChIKeyUQYGIDXQKCHBJM-YQIQANHOSA-N
MW1059.50 g/mol
LogP16.68
Rot. Bonds12

About bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium

bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 162459221) has the molecular formula C59H75FIrN2O2-2 and a molecular weight of 1059.50 g/mol. Its IUPAC name is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
PubChem CID162459221
Molecular FormulaC59H75FIrN2O2-2
Molecular Weight1059.50 g/mol
Exact Mass1059.57
IUPAC Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CCF.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[Ir]
InChIInChI=1S/2C23H26N.C13H23FO2.Ir/c2*1-15(2)17-7-8-21-18(13-17)9-10-24-22(21)19-11-16(3)12-20(14-19)23(4,5)6;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;/h2*7-10,12-15H,1-6H3;9-11,16H,4-8H2,1-3H3;/q2*-1;;/b;;13-9-;/i2*9D,10D;;
InChIKeyUQYGIDXQKCHBJM-YQIQANHOSA-N
XLogP16.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.50
LogP ≤ 516.68
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(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459313
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
CID 162459301
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459261
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638827
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459207
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
CID 162459382
bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459188
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639383
bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)
CID 161397959
[3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459257
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)
CID 162206186

Frequently Asked Questions

What is the IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium (CID 162459221) is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-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-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CCF.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(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-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is UQYGIDXQKCHBJM-YQIQANHOSA-N. The full InChI is InChI=1S/2C23H26N.C13H23FO2.Ir/c2*1-15(2)17-7-8-21-18(13-17)9-10-24-22(21)19-11-16(3)12-20(14-19)23(4,5)6;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;/h2*7-10,12-15H,1-6H3;9-11,16H,4-8H2,1-3H3;/q2*-1;;/b;;13-9-;/i2*9D,10D;;.
What are the key properties of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium?
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1059.50 g/mol, XLogP of 16.68, 12 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-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162459221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).