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

C65H82F2IrN2O2-2 — CID 162459261

IUPACbis(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[Ir]
InChIInChI=1S/2C26H30N.C13H22F2O2.Ir/c2*1-18-14-22(17-23(15-18)26(2,3)4)25-24-11-10-20(16-21(24)12-13-27-25)19-8-6-5-7-9-19;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;/h2*10-13,15-17,19H,5-9H2,1-4H3;8-10,13,17H,4-7H2,1-3H3;/q2*-1;;/b;;12-8-;/i2*12D,13D;;
InChIKeyXUZPDCDNGSZTCJ-CEMBNWOBSA-N
MW1157.62 g/mol
LogP18.82
Rot. Bonds12

About 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

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 (PubChem CID 162459261) has the molecular formula C65H82F2IrN2O2-2 and a molecular weight of 1157.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID162459261
Molecular FormulaC65H82F2IrN2O2-2
Molecular Weight1157.62 g/mol
Exact Mass1157.62
IUPAC Namebis(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[Ir]
InChIInChI=1S/2C26H30N.C13H22F2O2.Ir/c2*1-18-14-22(17-23(15-18)26(2,3)4)25-24-11-10-20(16-21(24)12-13-27-25)19-8-6-5-7-9-19;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;/h2*10-13,15-17,19H,5-9H2,1-4H3;8-10,13,17H,4-7H2,1-3H3;/q2*-1;;/b;;12-8-;/i2*12D,13D;;
InChIKeyXUZPDCDNGSZTCJ-CEMBNWOBSA-N
XLogP18.82
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.62
LogP ≤ 518.82
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
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
bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155639353
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
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459309
6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one
CID 162459380
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
6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 162459282
[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
bis(6-(cyclopentylmethyl)-3,4-dideuterio-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 162459146
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)-6-cyclohexyl-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[Ir].
What is the InChIKey of 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?
The InChIKey is XUZPDCDNGSZTCJ-CEMBNWOBSA-N. The full InChI is InChI=1S/2C26H30N.C13H22F2O2.Ir/c2*1-18-14-22(17-23(15-18)26(2,3)4)25-24-11-10-20(16-21(24)12-13-27-25)19-8-6-5-7-9-19;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;/h2*10-13,15-17,19H,5-9H2,1-4H3;8-10,13,17H,4-7H2,1-3H3;/q2*-1;;/b;;12-8-;/i2*12D,13D;;.
What are the key properties of 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?
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 has a molecular weight of 1157.62 g/mol, XLogP of 18.82, 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)-6-cyclohexyl-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162459261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).