6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline)

C106H106Ir5N5O6-5 — CID 157206824

IUPAC6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.Cc1c[c-]c(-c2nccc3cc(C(C)(C)C)ccc23)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C20H20N.C19H18N.C16H12N.2C15H10N.C11H20O2.2C5H8O2.5Ir/c1-14-5-7-15(8-6-14)19-18-10-9-17(20(2,3)4)13-16(18)11-12-21-19;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;;/h5-7,9-13H,1-4H3;4-7,9-13H,1-3H3;2-8,10-11H,1H3;2*1-7,9-11H;7,12H,1-6H3;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;
InChIKeyNQTKMNFQQJHIRE-UHFFFAOYSA-N
MW2507.13 g/mol
LogP26.87
Rot. Bonds8

About 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline)

6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline) (PubChem CID 157206824) has the molecular formula C106H106Ir5N5O6-5 and a molecular weight of 2507.13 g/mol. Its IUPAC name is 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline).

Molecular Properties

Compound Name6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline)
PubChem CID157206824
Molecular FormulaC106H106Ir5N5O6-5
Molecular Weight2507.13 g/mol
Exact Mass2509.63
IUPAC Name6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.Cc1c[c-]c(-c2nccc3cc(C(C)(C)C)ccc23)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C20H20N.C19H18N.C16H12N.2C15H10N.C11H20O2.2C5H8O2.5Ir/c1-14-5-7-15(8-6-14)19-18-10-9-17(20(2,3)4)13-16(18)11-12-21-19;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;;/h5-7,9-13H,1-4H3;4-7,9-13H,1-3H3;2-8,10-11H,1H3;2*1-7,9-11H;7,12H,1-6H3;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;
InChIKeyNQTKMNFQQJHIRE-UHFFFAOYSA-N
XLogP26.87
TPSA176.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002507.13
LogP ≤ 526.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline) with MolForge

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Related Compounds

(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638180
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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639265
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639274
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155639279
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-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 155639281
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-deuterio-6-propan-2-ylisoquinoline;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;iridium
CID 155639286
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
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;iridium;2-phenylpyridine
CID 155639305
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;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155639317
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639324
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
bis(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;iridium
CID 155639349

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline)?
The IUPAC name of 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline) (CID 157206824) is 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline).
What is the SMILES notation for 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline)?
The canonical SMILES for 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.Cc1c[c-]c(-c2nccc3cc(C(C)(C)C)ccc23)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline)?
The InChIKey is NQTKMNFQQJHIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N.C19H18N.C16H12N.2C15H10N.C11H20O2.2C5H8O2.5Ir/c1-14-5-7-15(8-6-14)19-18-10-9-17(20(2,3)4)13-16(18)11-12-21-19;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;;/h5-7,9-13H,1-4H3;4-7,9-13H,1-3H3;2-8,10-11H,1H3;2*1-7,9-11H;7,12H,1-6H3;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;.
What are the key properties of 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline)?
6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline) has a molecular weight of 2507.13 g/mol, XLogP of 26.87, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;6-tert-butyl-1-phenylisoquinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(1-phenylisoquinoline) is sourced from PubChem (CID 157206824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).