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

C65H83FIrN2O2-2 — CID 162459313

IUPACbis(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CCF.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir]
InChIInChI=1S/2C26H30N.C13H23FO2.Ir/c2*1-18-13-22(17-23(14-18)26(2,3)4)25-24-10-9-20(15-19-7-5-6-8-19)16-21(24)11-12-27-25;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;/h2*9-12,14,16-17,19H,5-8,15H2,1-4H3;9-11,16H,4-8H2,1-3H3;/q2*-1;;/b;;13-9-;/i2*11D,12D;;
InChIKeyADIROIPHWMTCQE-GIHKCALXSA-N
MW1139.63 g/mol
LogP17.90
Rot. Bonds14

About 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

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 (PubChem CID 162459313) has the molecular formula C65H83FIrN2O2-2 and a molecular weight of 1139.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID162459313
Molecular FormulaC65H83FIrN2O2-2
Molecular Weight1139.63 g/mol
Exact Mass1139.63
IUPAC Namebis(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CCF.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir]
InChIInChI=1S/2C26H30N.C13H23FO2.Ir/c2*1-18-13-22(17-23(14-18)26(2,3)4)25-24-10-9-20(15-19-7-5-6-8-19)16-21(24)11-12-27-25;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;/h2*9-12,14,16-17,19H,5-8,15H2,1-4H3;9-11,16H,4-8H2,1-3H3;/q2*-1;;/b;;13-9-;/i2*11D,12D;;
InChIKeyADIROIPHWMTCQE-GIHKCALXSA-N
XLogP17.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.63
LogP ≤ 517.90
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-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
CID 162459301
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
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
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-(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
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
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
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
[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-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
6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine
CID 158618484

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CCF.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir].
What is the InChIKey of 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?
The InChIKey is ADIROIPHWMTCQE-GIHKCALXSA-N. The full InChI is InChI=1S/2C26H30N.C13H23FO2.Ir/c2*1-18-13-22(17-23(14-18)26(2,3)4)25-24-10-9-20(15-19-7-5-6-8-19)16-21(24)11-12-27-25;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;/h2*9-12,14,16-17,19H,5-8,15H2,1-4H3;9-11,16H,4-8H2,1-3H3;/q2*-1;;/b;;13-9-;/i2*11D,12D;;.
What are the key properties of 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?
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 has a molecular weight of 1139.63 g/mol, XLogP of 17.90, 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)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162459313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).