(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline

C33H26IrNO2- — CID 162506224

IUPAC(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
SMILESC=Cc1ccc(-c2ccc(C(=O)/C=C(/C)O)cc2)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C18H16O2.C15H10N.Ir/c1-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(20)12-13(2)19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-12,19H,1H2,2H3;1-7,9-11H;/q;-1;/b13-12-;;
InChIKeyDDXDHISUQOKWRC-RWYDNECBSA-N
MW660.79 g/mol
LogP8.34
Rot. Bonds5

About (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline

(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline (PubChem CID 162506224) has the molecular formula C33H26IrNO2- and a molecular weight of 660.79 g/mol. Its IUPAC name is (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline.

Molecular Properties

Compound Name(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
PubChem CID162506224
Molecular FormulaC33H26IrNO2-
Molecular Weight660.79 g/mol
Exact Mass661.16
IUPAC Name(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
SMILESC=Cc1ccc(-c2ccc(C(=O)/C=C(/C)O)cc2)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C18H16O2.C15H10N.Ir/c1-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(20)12-13(2)19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-12,19H,1H2,2H3;1-7,9-11H;/q;-1;/b13-12-;;
InChIKeyDDXDHISUQOKWRC-RWYDNECBSA-N
XLogP8.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 58.34
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'}

Analyze (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine
CID 158073617
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine
CID 162087180
(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
CID 156674454
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium
CID 59523930
bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 159287559
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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline?
The IUPAC name of (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline (CID 162506224) is (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline.
What is the SMILES notation for (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline?
The canonical SMILES for (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline is C=Cc1ccc(-c2ccc(C(=O)/C=C(/C)O)cc2)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline?
The InChIKey is DDXDHISUQOKWRC-RWYDNECBSA-N. The full InChI is InChI=1S/C18H16O2.C15H10N.Ir/c1-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(20)12-13(2)19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-12,19H,1H2,2H3;1-7,9-11H;/q;-1;/b13-12-;;.
What are the key properties of (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline?
(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline has a molecular weight of 660.79 g/mol, XLogP of 8.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline is sourced from PubChem (CID 162506224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).