1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline

C114H104Ir5N5O10-5 — CID 157208457

IUPAC1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C21H14N.C19H12N.C19H18N.2C15H10N.5C5H8O2.5Ir/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-15-14-18-8-4-5-9-20(18)22-21;1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;5*1-4(6)3-5(2)7;;;;;/h1-12,14-15H;1-9,11-13H;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-11H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyCWCNOVIGNISHTB-UHFFFAOYSA-N
MW2665.20 g/mol
LogP27.80
Rot. Bonds11

About 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline (PubChem CID 157208457) has the molecular formula C114H104Ir5N5O10-5 and a molecular weight of 2665.20 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline.

Molecular Properties

Compound Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline
PubChem CID157208457
Molecular FormulaC114H104Ir5N5O10-5
Molecular Weight2665.20 g/mol
Exact Mass2667.60
IUPAC Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C21H14N.C19H12N.C19H18N.2C15H10N.5C5H8O2.5Ir/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-15-14-18-8-4-5-9-20(18)22-21;1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;5*1-4(6)3-5(2)7;;;;;/h1-12,14-15H;1-9,11-13H;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-11H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyCWCNOVIGNISHTB-UHFFFAOYSA-N
XLogP27.80
TPSA250.95 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002665.20
LogP ≤ 527.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);tris(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);(1,1,1-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
CID 157086048
4-Tert-butyl-2-phenylpyridine;4-(3,4-diphenylbenzene-6-id-1-yl)benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium(3-));4-(3-methyl-4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;3-methyl-2-phenylpyridine;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3-phenylbenzene-6-id-1-yl)-8-propan-2-ylbenzo[f]isoquinoline;4-phenyl-2-phenylpyridine;2-phenylpyridine;(1,1,1-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
CID 157136876
3-(3,5-Dimethylbenzene-6-id-1-yl)-1-fluorobenzo[f]quinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-fluorobenzo[f]quinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(trifluoromethyl)benzo[f]quinoline;pentakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 157182075
Tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;tris(iridium)
CID 157214989
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;dysprosium;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-(3H-naphthalen-3-id-2-yl)isoquinoline;1,10-phenanthroline;1-phenylisoquinoline;3-phenylisoquinoline;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 157243831
[1-(3-Tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;ethane;tetrakis(iridium);trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane
CID 157244891
CID 157255877
CID 157255877
6-Cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;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;3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis(iridium)
CID 157283003
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline);heptakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);3-ethyl-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-phenylpyridine
CID 157287608
1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 157326393
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;tris(4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium)
CID 157344133

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline?
The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline (CID 157208457) is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline.
What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline?
The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline?
The InChIKey is CWCNOVIGNISHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N.C19H12N.C19H18N.2C15H10N.5C5H8O2.5Ir/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-15-14-18-8-4-5-9-20(18)22-21;1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;5*1-4(6)3-5(2)7;;;;;/h1-12,14-15H;1-9,11-13H;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-11H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline?
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline has a molecular weight of 2665.20 g/mol, XLogP of 27.80, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;2-(4-phenylbenzene-6-id-1-yl)quinoline;1-phenylisoquinoline;2-phenylquinoline is sourced from PubChem (CID 157208457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).