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

C104H120Ir4N4O8-4 — CID 161214040

IUPACbis(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
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.Cc1cc[c-]c(-c2ccc3cc(C)ccc3n2)c1.Cc1ccc2nc(-c3[c-]c(C)c(C)c(C)c3)ccc2c1.Cc1ccc2nc(-c3[c-]cc(C)c(C)c3C)ccc2c1.Cc1ccc2nc(-c3[c-]cccc3C)ccc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C19H18N.2C17H14N.2C11H20O2.2C5H8O2.4Ir/c1-12-5-9-18-16(11-12)7-10-19(20-18)17-8-6-13(2)14(3)15(17)4;1-12-5-7-18-16(9-12)6-8-19(20-18)17-10-13(2)15(4)14(3)11-17;1-12-4-3-5-14(10-12)17-9-7-15-11-13(2)6-8-16(15)18-17;1-12-7-9-16-14(11-12)8-10-17(18-16)15-6-4-3-5-13(15)2;2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;/h5-7,9-11H,1-4H3;5-10H,1-4H3;3-4,6-11H,1-2H3;3-5,7-11H,1-2H3;2*7,12H,1-6H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyHOGYQEZMDBGGQK-UHFFFAOYSA-N
MW2322.99 g/mol
LogP26.75
Rot. Bonds8

About 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

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 (PubChem CID 161214040) has the molecular formula C104H120Ir4N4O8-4 and a molecular weight of 2322.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID161214040
Molecular FormulaC104H120Ir4N4O8-4
Molecular Weight2322.99 g/mol
Exact Mass2324.76
IUPAC Namebis(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
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.Cc1cc[c-]c(-c2ccc3cc(C)ccc3n2)c1.Cc1ccc2nc(-c3[c-]c(C)c(C)c(C)c3)ccc2c1.Cc1ccc2nc(-c3[c-]cc(C)c(C)c3C)ccc2c1.Cc1ccc2nc(-c3[c-]cccc3C)ccc2c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C19H18N.2C17H14N.2C11H20O2.2C5H8O2.4Ir/c1-12-5-9-18-16(11-12)7-10-19(20-18)17-8-6-13(2)14(3)15(17)4;1-12-5-7-18-16(9-12)6-8-19(20-18)17-10-13(2)15(4)14(3)11-17;1-12-4-3-5-14(10-12)17-9-7-15-11-13(2)6-8-16(15)18-17;1-12-7-9-16-14(11-12)8-10-17(18-16)15-6-4-3-5-13(15)2;2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;/h5-7,9-11H,1-4H3;5-10H,1-4H3;3-4,6-11H,1-2H3;3-5,7-11H,1-2H3;2*7,12H,1-6H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyHOGYQEZMDBGGQK-UHFFFAOYSA-N
XLogP26.75
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002322.99
LogP ≤ 526.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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);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 with MolForge

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Related Compounds

(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
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
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
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
3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871201
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 59348490
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline
CID 59348507
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);tris(2-(2-methylbenzene-6-id-1-yl)pyridine);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine
CID 158805722
2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(2,5-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);methane;2-phenylpyridine
CID 160931630
3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol
CID 159957648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.Cc1cc[c-]c(-c2ccc3cc(C)ccc3n2)c1.Cc1ccc2nc(-c3[c-]c(C)c(C)c(C)c3)ccc2c1.Cc1ccc2nc(-c3[c-]cc(C)c(C)c3C)ccc2c1.Cc1ccc2nc(-c3[c-]cccc3C)ccc2c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is HOGYQEZMDBGGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18N.2C17H14N.2C11H20O2.2C5H8O2.4Ir/c1-12-5-9-18-16(11-12)7-10-19(20-18)17-8-6-13(2)14(3)15(17)4;1-12-5-7-18-16(9-12)6-8-19(20-18)17-10-13(2)15(4)14(3)11-17;1-12-4-3-5-14(10-12)17-9-7-15-11-13(2)6-8-16(15)18-17;1-12-7-9-16-14(11-12)8-10-17(18-16)15-6-4-3-5-13(15)2;2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;/h5-7,9-11H,1-4H3;5-10H,1-4H3;3-4,6-11H,1-2H3;3-5,7-11H,1-2H3;2*7,12H,1-6H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2322.99 g/mol, XLogP of 26.75, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161214040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).