(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline

C30H27IrN3O2+ — CID 156674454

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
SMILESCC(=O)/C=C(/C)O.C[n+]1[c-]n(-c2[c-]cccc2)cc1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C10H9N2.C5H8O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h1-7,9-11H;2-5,7-8H,1H3;3,6H,1-2H3;/q2*-1;;+3/b;;4-3-;
InChIKeyHOTQJQHTGOSBPB-DVACKJPTSA-N
MW653.78 g/mol
LogP5.64
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline

(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline (PubChem CID 156674454) has the molecular formula C30H27IrN3O2+ and a molecular weight of 653.78 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
PubChem CID156674454
Molecular FormulaC30H27IrN3O2+
Molecular Weight653.78 g/mol
Exact Mass654.17
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
SMILESCC(=O)/C=C(/C)O.C[n+]1[c-]n(-c2[c-]cccc2)cc1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C10H9N2.C5H8O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h1-7,9-11H;2-5,7-8H,1H3;3,6H,1-2H3;/q2*-1;;+3/b;;4-3-;
InChIKeyHOTQJQHTGOSBPB-DVACKJPTSA-N
XLogP5.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
CID 162506224
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
CID 162103608
CID 162103608
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 158857908
4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
(Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene
CID 170678607

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline (CID 156674454) is (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline is CC(=O)/C=C(/C)O.C[n+]1[c-]n(-c2[c-]cccc2)cc1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline?
The InChIKey is HOTQJQHTGOSBPB-DVACKJPTSA-N. The full InChI is InChI=1S/C15H10N.C10H9N2.C5H8O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h1-7,9-11H;2-5,7-8H,1H3;3,6H,1-2H3;/q2*-1;;+3/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline has a molecular weight of 653.78 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline is sourced from PubChem (CID 156674454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).