3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide

C68H55BFeN8O2 — CID 139163987

IUPAC3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESCc1cc([O-])cc(C)c1O.[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.C8H10O2.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;1-5-3-7(9)4-6(2)8(5)10;/h1-33,46H;1-11H,(H,16,17);3-4,9-10H,1-2H3;/q-1;;;+2/p-1
InChIKeyHCQRJAQXGPJDLY-UHFFFAOYSA-M
MW1082.90 g/mol
LogP14.76
Rot. Bonds11

About 3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide

3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139163987) has the molecular formula C68H55BFeN8O2 and a molecular weight of 1082.90 g/mol. Its IUPAC name is 3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Name3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
PubChem CID139163987
Molecular FormulaC68H55BFeN8O2
Molecular Weight1082.90 g/mol
Exact Mass1082.39
IUPAC Name3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESCc1cc([O-])cc(C)c1O.[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.C8H10O2.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;1-5-3-7(9)4-6(2)8(5)10;/h1-33,46H;1-11H,(H,16,17);3-4,9-10H,1-2H3;/q-1;;;+2/p-1
InChIKeyHCQRJAQXGPJDLY-UHFFFAOYSA-M
XLogP14.76
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.90
LogP ≤ 514.76
H-Bond Donors ≤ 52
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;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?
The IUPAC name of 3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139163987) is 3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide.
What is the SMILES notation for 3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?
The canonical SMILES for 3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide is Cc1cc([O-])cc(C)c1O.[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;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?
The InChIKey is HCQRJAQXGPJDLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H34BN6.C15H12N2.C8H10O2.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;1-5-3-7(9)4-6(2)8(5)10;/h1-33,46H;1-11H,(H,16,17);3-4,9-10H,1-2H3;/q-1;;;+2/p-1.
What are the key properties of 3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?
3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 1082.90 g/mol, XLogP of 14.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-1H-pyrazole;4-hydroxy-3,5-dimethylphenolate;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139163987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).