iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C39H35BFeN6O3 — CID 139186164

IUPACiron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])C(=O)Cc1ccccc1.[Fe+2]
InChIInChI=1S/C30H28BN6.C9H8O3.Fe/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;10-8(9(11)12)6-7-4-2-1-3-5-7;/h4-21,31H,1-3H3;1-5H,6H2,(H,11,12);/q-1;;+2/p-1
InChIKeyHOKVCUHGBMULAO-UHFFFAOYSA-M
MW702.41 g/mol
LogP5.41
Rot. Bonds9

About iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139186164) has the molecular formula C39H35BFeN6O3 and a molecular weight of 702.41 g/mol. Its IUPAC name is iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Nameiron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139186164
Molecular FormulaC39H35BFeN6O3
Molecular Weight702.41 g/mol
Exact Mass702.22
IUPAC Nameiron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])C(=O)Cc1ccccc1.[Fe+2]
InChIInChI=1S/C30H28BN6.C9H8O3.Fe/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;10-8(9(11)12)6-7-4-2-1-3-5-7;/h4-21,31H,1-3H3;1-5H,6H2,(H,11,12);/q-1;;+2/p-1
InChIKeyHOKVCUHGBMULAO-UHFFFAOYSA-M
XLogP5.41
TPSA110.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139186164) is iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])C(=O)Cc1ccccc1.[Fe+2].
What is the InChIKey of iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is HOKVCUHGBMULAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C9H8O3.Fe/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;10-8(9(11)12)6-7-4-2-1-3-5-7;/h4-21,31H,1-3H3;1-5H,6H2,(H,11,12);/q-1;;+2/p-1.
What are the key properties of iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 702.41 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);2-oxo-3-phenylpropanoate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139186164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).