4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one

C116H100F3Ir4N4O8-3 — CID 158672566

IUPAC4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(C)=C(C)O.CC(=O)C=C(C)O.CC(O)=CC(=O)C(F)(F)F.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/3C23H14N.C20H14N.C11H20O2.C6H10O2.C5H5F3O2.C5H8O2.4Ir/c3*1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(5(2)7)6(3)8;1-3(9)2-4(10)5(6,7)8;1-4(6)3-5(2)7;;;;/h3*1-9,11-15H;2-6,8-13H,1H3;7,12H,1-6H3;7H,1-3H3;2,9H,1H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+1
InChIKeyJYUCTJPUHZVBMJ-UHFFFAOYSA-O
MW2503.96 g/mol
LogP30.29
Rot. Bonds8

About 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-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-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 158672566) has the molecular formula C116H100F3Ir4N4O8-3 and a molecular weight of 2503.96 g/mol. Its IUPAC name is 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one
PubChem CID158672566
Molecular FormulaC116H100F3Ir4N4O8-3
Molecular Weight2503.96 g/mol
Exact Mass2505.60
IUPAC Name4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(C)=C(C)O.CC(=O)C=C(C)O.CC(O)=CC(=O)C(F)(F)F.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/3C23H14N.C20H14N.C11H20O2.C6H10O2.C5H5F3O2.C5H8O2.4Ir/c3*1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(5(2)7)6(3)8;1-3(9)2-4(10)5(6,7)8;1-4(6)3-5(2)7;;;;/h3*1-9,11-15H;2-6,8-13H,1H3;7,12H,1-6H3;7H,1-3H3;2,9H,1H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+1
InChIKeyJYUCTJPUHZVBMJ-UHFFFAOYSA-O
XLogP30.29
TPSA205.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002503.96
LogP ≤ 530.29
H-Bond Donors ≤ 54
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 135979147
iridium;4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 136146957
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 153474937
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474943
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153474955
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;iridium
CID 153502207
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502216
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153502227
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589437
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589444
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589467
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589533

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The IUPAC name of 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one (CID 158672566) is 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one is CC(=O)C(C)=C(C)O.CC(=O)C=C(C)O.CC(O)=CC(=O)C(F)(F)F.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.
What is the InChIKey of 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The InChIKey is JYUCTJPUHZVBMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/3C23H14N.C20H14N.C11H20O2.C6H10O2.C5H5F3O2.C5H8O2.4Ir/c3*1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(5(2)7)6(3)8;1-3(9)2-4(10)5(6,7)8;1-4(6)3-5(2)7;;;;/h3*1-9,11-15H;2-6,8-13H,1H3;7,12H,1-6H3;7H,1-3H3;2,9H,1H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+1.
What are the key properties of 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-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-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one has a molecular weight of 2503.96 g/mol, XLogP of 30.29, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 158672566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).