bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline

C132H154Ir5N5O10-5 — CID 160734834

IUPACbis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline
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)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2nccc3ccc(C)cc23)cc1.Cc1cc[c-]c(-c2nccc3ccc(C)cc23)c1.Cc1ccc2ccnc(-c3[c-]c(C)c(C)c(C)c3)c2c1.Cc1ccc2ccnc(-c3[c-]c(C)c(C)cc3C)c2c1.Cc1ccc2ccnc(-c3[c-]cccc3C)c2c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C19H18N.3C17H14N.3C11H20O2.2C5H8O2.5Ir/c1-12-5-6-16-7-8-20-19(18(16)9-12)17-10-13(2)15(4)14(3)11-17;1-12-5-6-16-7-8-20-19(18(16)9-12)17-11-14(3)13(2)10-15(17)4;1-12-3-7-15(8-4-12)17-16-11-13(2)5-6-14(16)9-10-18-17;1-12-4-3-5-15(10-12)17-16-11-13(2)6-7-14(16)8-9-18-17;1-12-7-8-14-9-10-18-17(16(14)11-12)15-6-4-3-5-13(15)2;3*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;;/h2*5-10H,1-4H3;3-7,9-11H,1-2H3;3-4,6-11H,1-2H3;3-5,7-11H,1-2H3;3*7,12H,1-6H3;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyNQVWMIBRZUUBJS-UHFFFAOYSA-N
MW2931.79 g/mol
LogP34.16
Rot. Bonds10

About bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline

bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline (PubChem CID 160734834) has the molecular formula C132H154Ir5N5O10-5 and a molecular weight of 2931.79 g/mol. Its IUPAC name is bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline.

Molecular Properties

Compound Namebis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline
PubChem CID160734834
Molecular FormulaC132H154Ir5N5O10-5
Molecular Weight2931.79 g/mol
Exact Mass2933.99
IUPAC Namebis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline
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)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2nccc3ccc(C)cc23)cc1.Cc1cc[c-]c(-c2nccc3ccc(C)cc23)c1.Cc1ccc2ccnc(-c3[c-]c(C)c(C)c(C)c3)c2c1.Cc1ccc2ccnc(-c3[c-]c(C)c(C)cc3C)c2c1.Cc1ccc2ccnc(-c3[c-]cccc3C)c2c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C19H18N.3C17H14N.3C11H20O2.2C5H8O2.5Ir/c1-12-5-6-16-7-8-20-19(18(16)9-12)17-10-13(2)15(4)14(3)11-17;1-12-5-6-16-7-8-20-19(18(16)9-12)17-11-14(3)13(2)10-15(17)4;1-12-3-7-15(8-4-12)17-16-11-13(2)5-6-14(16)9-10-18-17;1-12-4-3-5-15(10-12)17-16-11-13(2)6-7-14(16)8-9-18-17;1-12-7-8-14-9-10-18-17(16(14)11-12)15-6-4-3-5-13(15)2;3*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;;/h2*5-10H,1-4H3;3-7,9-11H,1-2H3;3-4,6-11H,1-2H3;3-5,7-11H,1-2H3;3*7,12H,1-6H3;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyNQVWMIBRZUUBJS-UHFFFAOYSA-N
XLogP34.16
TPSA250.95 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002931.79
LogP ≤ 534.16
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 bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline with MolForge

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Related Compounds

bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);6-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 161214040
4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58892506
tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline
CID 160567585
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline
CID 168852607
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 58704070
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline
CID 158130327
2-(2,3-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;2-(3,4-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;5,7-dimethyl-2-(3-methylbenzene-6-id-1-yl)quinoline;5,7-dimethyl-2-(2,4,5-trimethylbenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium)
CID 158450847
1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 164740349
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852736

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline?
The IUPAC name of bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline (CID 160734834) is bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline.
What is the SMILES notation for bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline?
The canonical SMILES for bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline 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)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2nccc3ccc(C)cc23)cc1.Cc1cc[c-]c(-c2nccc3ccc(C)cc23)c1.Cc1ccc2ccnc(-c3[c-]c(C)c(C)c(C)c3)c2c1.Cc1ccc2ccnc(-c3[c-]c(C)c(C)cc3C)c2c1.Cc1ccc2ccnc(-c3[c-]cccc3C)c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline?
The InChIKey is NQVWMIBRZUUBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18N.3C17H14N.3C11H20O2.2C5H8O2.5Ir/c1-12-5-6-16-7-8-20-19(18(16)9-12)17-10-13(2)15(4)14(3)11-17;1-12-5-6-16-7-8-20-19(18(16)9-12)17-11-14(3)13(2)10-15(17)4;1-12-3-7-15(8-4-12)17-16-11-13(2)5-6-14(16)9-10-18-17;1-12-4-3-5-15(10-12)17-16-11-13(2)6-7-14(16)8-9-18-17;1-12-7-8-14-9-10-18-17(16(14)11-12)15-6-4-3-5-13(15)2;3*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;;/h2*5-10H,1-4H3;3-7,9-11H,1-2H3;3-4,6-11H,1-2H3;3-5,7-11H,1-2H3;3*7,12H,1-6H3;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline?
bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline has a molecular weight of 2931.79 g/mol, XLogP of 34.16, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 160734834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).