3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate

C62H49BFeN8O2 — CID 139119628

IUPAC3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate
SMILESCC(=O)[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C15H12N2.C2H4O2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;1-2(3)4;/h1-33,46H;1-11H,(H,16,17);1H3,(H,3,4);/q-1;;;+2/p-1
InChIKeyNPJKJQQYMLPBEX-UHFFFAOYSA-M
MW1004.79 g/mol
LogP12.44
Rot. Bonds11

About 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate

3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate (PubChem CID 139119628) has the molecular formula C62H49BFeN8O2 and a molecular weight of 1004.79 g/mol. Its IUPAC name is 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate.

Molecular Properties

Compound Name3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate
PubChem CID139119628
Molecular FormulaC62H49BFeN8O2
Molecular Weight1004.79 g/mol
Exact Mass1004.34
IUPAC Name3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate
SMILESCC(=O)[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C15H12N2.C2H4O2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;1-2(3)4;/h1-33,46H;1-11H,(H,16,17);1H3,(H,3,4);/q-1;;;+2/p-1
InChIKeyNPJKJQQYMLPBEX-UHFFFAOYSA-M
XLogP12.44
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.79
LogP ≤ 512.44
H-Bond Donors ≤ 51
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 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate?
The IUPAC name of 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate (CID 139119628) is 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate.
What is the SMILES notation for 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate?
The canonical SMILES for 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate is CC(=O)[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate?
The InChIKey is NPJKJQQYMLPBEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H34BN6.C15H12N2.C2H4O2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;1-2(3)4;/h1-33,46H;1-11H,(H,16,17);1H3,(H,3,4);/q-1;;;+2/p-1.
What are the key properties of 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate?
3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate has a molecular weight of 1004.79 g/mol, XLogP of 12.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate is sourced from PubChem (CID 139119628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).