benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate

C139H130F6Ir9N9O8-9 — CID 158838412

About benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate

benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate (PubChem CID 158838412) has the molecular formula C139H130F6Ir9N9O8-9 and a molecular weight of 3898.56 g/mol. Its IUPAC name is benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate.

Molecular Properties

• Compound Name: benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate
• PubChem CID: 158838412
• Molecular Formula: C139H130F6Ir9N9O8-9
• Molecular Weight: 3898.56 g/mol
• Exact Mass: 3903.67
• IUPAC Name: benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate
• SMILES: CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc[c-]c1-c1ccccn1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccnc1-c1[c-]cccc1.O.O=C(/C=C/C1=CCCC=C1)c1ccccc1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/C15H14O.4C12H10N.3C11H8N.C11H20O2.2C6H5.C5H2F6O2.2C5H5N.C5H8O2.9Ir.H2O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-2-4-6-5-3-1;6-4(7,8)2(12)1-3(13)5(9,10)11;2*1-2-4-6-5-3-1;1-4(6)3-5(2)7;;;;;;;;;;/h2-3,5-12H,1,4H2;2-6,8-9H,1H3;2*2-7,9H,1H3;2-5,7-9H,1H3;3*1-6,8-9H;7,12H,1-6H3;2*1-5H;1,12H;2*1-5H;3,6H,1-2H3;;;;;;;;;;1H2/q;7*-1;;2*-1;;;;;;;;;;;;;;/b12-11+
• InChIKey: ICBCKBJLPIHALI-YLKPGTEMSA-N
• XLogP: 33.32
• TPSA: 276.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3898.56
LogP ≤ 5	33.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate?

The IUPAC name of benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate (CID 158838412) is benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate.

What is the SMILES notation for benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate?

The canonical SMILES for benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc[c-]c1-c1ccccn1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccnc1-c1[c-]cccc1.O.O=C(/C=C/C1=CCCC=C1)c1ccccc1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccncc1.c1ccncc1.

What is the InChIKey of benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate?

The InChIKey is ICBCKBJLPIHALI-YLKPGTEMSA-N. The full InChI is InChI=1S/C15H14O.4C12H10N.3C11H8N.C11H20O2.2C6H5.C5H2F6O2.2C5H5N.C5H8O2.9Ir.H2O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-2-4-6-5-3-1;6-4(7,8)2(12)1-3(13)5(9,10)11;2*1-2-4-6-5-3-1;1-4(6)3-5(2)7;;;;;;;;;;/h2-3,5-12H,1,4H2;2-6,8-9H,1H3;2*2-7,9H,1H3;2-5,7-9H,1H3;3*1-6,8-9H;7,12H,1-6H3;2*1-5H;1,12H;2*1-5H;3,6H,1-2H3;;;;;;;;;;1H2/q;7*-1;;2*-1;;;;;;;;;;;;;;/b12-11+;;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate?

benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate has a molecular weight of 3898.56 g/mol, XLogP of 33.32, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;(E)-3-cyclohexa-1,5-dien-1-yl-1-phenylprop-2-en-1-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;tris(2-phenylpyridine);bis(pyridine);hydrate is sourced from PubChem (CID 158838412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).