6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

C35H28IrNO2- — CID 147243920

IUPAC6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESC=Cc1ccc(CCC(O)=CC(C)=O)cc1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C21H12N.C14H16O2.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;/h1-7,9-13H;3-7,10,16H,1,8-9H2,2H3;/q-1;;
InChIKeyGKTCSWFGKFPBGU-UHFFFAOYSA-N
MW686.83 g/mol
LogP8.64
Rot. Bonds6

About 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (PubChem CID 147243920) has the molecular formula C35H28IrNO2- and a molecular weight of 686.83 g/mol. Its IUPAC name is 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

Molecular Properties

Compound Name6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
PubChem CID147243920
Molecular FormulaC35H28IrNO2-
Molecular Weight686.83 g/mol
Exact Mass687.18
IUPAC Name6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESC=Cc1ccc(CCC(O)=CC(C)=O)cc1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C21H12N.C14H16O2.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;/h1-7,9-13H;3-7,10,16H,1,8-9H2,2H3;/q-1;;
InChIKeyGKTCSWFGKFPBGU-UHFFFAOYSA-N
XLogP8.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The IUPAC name of 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (CID 147243920) is 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.
What is the SMILES notation for 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The canonical SMILES for 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is C=Cc1ccc(CCC(O)=CC(C)=O)cc1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2.
What is the InChIKey of 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The InChIKey is GKTCSWFGKFPBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N.C14H16O2.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;/h1-7,9-13H;3-7,10,16H,1,8-9H2,2H3;/q-1;;.
What are the key properties of 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene has a molecular weight of 686.83 g/mol, XLogP of 8.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is sourced from PubChem (CID 147243920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).