iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate

C47H42BFeN8O2 — CID 139048633

IUPACiron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate
SMILESCc1cc(-c2ccccc2)[n-]n1.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1ccccc1.[Fe+3]
InChIInChI=1S/C30H28BN6.C10H9N2.C7H6O2.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;1-8-7-10(12-11-8)9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6;/h4-21,31H,1-3H3;2-7H,1H3;1-5H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyTULIPDJWRSSTRH-UHFFFAOYSA-M
MW817.56 g/mol
LogP7.93
Rot. Bonds8

About iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate

iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate (PubChem CID 139048633) has the molecular formula C47H42BFeN8O2 and a molecular weight of 817.56 g/mol. Its IUPAC name is iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate.

Molecular Properties

Compound Nameiron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate
PubChem CID139048633
Molecular FormulaC47H42BFeN8O2
Molecular Weight817.56 g/mol
Exact Mass817.29
IUPAC Nameiron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate
SMILESCc1cc(-c2ccccc2)[n-]n1.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1ccccc1.[Fe+3]
InChIInChI=1S/C30H28BN6.C10H9N2.C7H6O2.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;1-8-7-10(12-11-8)9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6;/h4-21,31H,1-3H3;2-7H,1H3;1-5H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyTULIPDJWRSSTRH-UHFFFAOYSA-M
XLogP7.93
TPSA120.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.56
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate?
The IUPAC name of iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate (CID 139048633) is iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate.
What is the SMILES notation for iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate?
The canonical SMILES for iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate is Cc1cc(-c2ccccc2)[n-]n1.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1ccccc1.[Fe+3].
What is the InChIKey of iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate?
The InChIKey is TULIPDJWRSSTRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C10H9N2.C7H6O2.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;1-8-7-10(12-11-8)9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6;/h4-21,31H,1-3H3;2-7H,1H3;1-5H,(H,8,9);/q2*-1;;+3/p-1.
What are the key properties of iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate?
iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate has a molecular weight of 817.56 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate is sourced from PubChem (CID 139048633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).