iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)

C90H68B2FeN12 — CID 139137800

IUPACiron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
SMILES[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/2C45H34BN6.Fe/c2*1-7-19-34(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;/h2*1-33,46H;/q2*-1;+2
InChIKeyGRVHSMGYBHTECF-UHFFFAOYSA-N
MW1395.09 g/mol
LogP19.88
Rot. Bonds18

About iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)

iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) (PubChem CID 139137800) has the molecular formula C90H68B2FeN12 and a molecular weight of 1395.09 g/mol. Its IUPAC name is iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Nameiron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
PubChem CID139137800
Molecular FormulaC90H68B2FeN12
Molecular Weight1395.09 g/mol
Exact Mass1394.52
IUPAC Nameiron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
SMILES[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/2C45H34BN6.Fe/c2*1-7-19-34(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;/h2*1-33,46H;/q2*-1;+2
InChIKeyGRVHSMGYBHTECF-UHFFFAOYSA-N
XLogP19.88
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.09
LogP ≤ 519.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide)
CID 139167632
Bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide)
CID 139167634
Chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)
CID 139044872
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
Bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
CID 139099003
Bis(acetonitrile);bis(1-bis(5-methyl-3-phenylpyrazol-1-yl)phosphoryl-5-methyl-3-phenylpyrazole);bis(copper(1+));dihexafluorophosphate
CID 139106909
[3-[3-[1-Bis(5-methyl-3-propan-2-ylpyrazol-1-yl)boranuidyl-5-methylpyrazol-3-yl]-2,3-dimethylbutan-2-yl]-5-methylpyrazol-1-yl]-bis(5-methyl-3-propan-2-ylpyrazol-1-yl)boranuide;bis(cobalt(2+));toluene;bis(trimethylsilylazanide)
CID 139119548
Benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate
CID 139119592
Bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
CID 139119626
Iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide
CID 139124480
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
Thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
CID 139131050

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?
The IUPAC name of iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) (CID 139137800) is iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide).
What is the SMILES notation for iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?
The canonical SMILES for iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) is [Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?
The InChIKey is GRVHSMGYBHTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H34BN6.Fe/c2*1-7-19-34(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;/h2*1-33,46H;/q2*-1;+2.
What are the key properties of iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?
iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) has a molecular weight of 1395.09 g/mol, XLogP of 19.88, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139137800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).