(Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)

C36H32IrN2O2-2 — CID 58904123

IUPAC(Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)
SMILESCC=C(C)c1ccc(/C(O)=C/C(C)=O)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H16O2.2C11H8N.Ir/c1-4-10(2)12-5-7-13(8-6-12)14(16)9-11(3)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,16H,1-3H3;2*1-6,8-9H;/q;2*-1;/b10-4?,14-9-;;;
InChIKeyBAOSHIYMAASQGV-ZPZOYTTDSA-N
MW716.88 g/mol
LogP8.69
Rot. Bonds5

About (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)

(Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine) (PubChem CID 58904123) has the molecular formula C36H32IrN2O2-2 and a molecular weight of 716.88 g/mol. Its IUPAC name is (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name(Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)
PubChem CID58904123
Molecular FormulaC36H32IrN2O2-2
Molecular Weight716.88 g/mol
Exact Mass717.21
IUPAC Name(Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)
SMILESCC=C(C)c1ccc(/C(O)=C/C(C)=O)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H16O2.2C11H8N.Ir/c1-4-10(2)12-5-7-13(8-6-12)14(16)9-11(3)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,16H,1-3H3;2*1-6,8-9H;/q;2*-1;/b10-4?,14-9-;;;
InChIKeyBAOSHIYMAASQGV-ZPZOYTTDSA-N
XLogP8.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 58.69
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'}

Analyze (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine) 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(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol
CID 157384144
tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol
CID 139049074
Azido(benzoylacetonato-kappa^2^O,O')[1-phenyl-3-(2-pyridylmethylimino)but-1-en-1-olato-kappa^3^N,N',O]cobalt(III)
CID 168309813
Bis(palladium);bis(phenylmethanediol);bis(2-phenylpyridine)
CID 176421203
Benzoic acid;palladium(2+);bis(2-phenylpyridine)
CID 176421211
Dioxomolybdenum;phenyl-(2-propylphenyl)-pyridin-2-ylmethanol;2-pyridin-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
CID 20665237
bis(2-(9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57573022
(Z)-3-hydroxy-1,3-bis(4-methylphenyl)prop-2-en-1-one;platinum;2-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)pyridine
CID 57577682
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;diphenyl(pyridin-2-yl)methanol;iridium
CID 57588819
(Z)-4-hydroxypent-3-en-2-one;iridium;9-pyridin-2-ylfluoren-9-ol
CID 57588821
2-[4-[(4-Butan-2-ylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
CID 57599355
6-[4-(Hydroxymethyl)phenyl]hexane-2,4-dione;iridium;bis(2-phenylpyridine)
CID 57610400

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)?
The IUPAC name of (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine) (CID 58904123) is (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine).
What is the SMILES notation for (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)?
The canonical SMILES for (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine) is CC=C(C)c1ccc(/C(O)=C/C(C)=O)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)?
The InChIKey is BAOSHIYMAASQGV-ZPZOYTTDSA-N. The full InChI is InChI=1S/C14H16O2.2C11H8N.Ir/c1-4-10(2)12-5-7-13(8-6-12)14(16)9-11(3)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,16H,1-3H3;2*1-6,8-9H;/q;2*-1;/b10-4?,14-9-;;;.
What are the key properties of (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)?
(Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine) has a molecular weight of 716.88 g/mol, XLogP of 8.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 58904123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).