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

C60H56B2FeN12 — CID 139138077

IUPACiron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Fe+2]
InChIInChI=1S/2C30H28BN6.Fe/c2*1-22-19-28(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;/h2*4-21,31H,1-3H3;/q2*-1;+2
InChIKeyWXQZHLILLAYYNA-UHFFFAOYSA-N
MW1022.66 g/mol
LogP11.73
Rot. Bonds12

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

iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (PubChem CID 139138077) has the molecular formula C60H56B2FeN12 and a molecular weight of 1022.66 g/mol. Its IUPAC name is iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Nameiron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
PubChem CID139138077
Molecular FormulaC60H56B2FeN12
Molecular Weight1022.66 g/mol
Exact Mass1022.43
IUPAC Nameiron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Fe+2]
InChIInChI=1S/2C30H28BN6.Fe/c2*1-22-19-28(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;/h2*4-21,31H,1-3H3;/q2*-1;+2
InChIKeyWXQZHLILLAYYNA-UHFFFAOYSA-N
XLogP11.73
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.66
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze iron(2+);bis(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

Related Compounds

Disilver;toluene;bis(tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide)
CID 139135161
Bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139154725
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
[Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-kappaN^2^][hydrotris(3-neopentylpyrazolyl-kappaN^2^)lborato]nickel(II)
CID 139062352
[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

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The IUPAC name of iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (CID 139138077) is iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).
What is the SMILES notation for iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The canonical SMILES for iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Fe+2].
What is the InChIKey of iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The InChIKey is WXQZHLILLAYYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28BN6.Fe/c2*1-22-19-28(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;/h2*4-21,31H,1-3H3;/q2*-1;+2.
What are the key properties of iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) has a molecular weight of 1022.66 g/mol, XLogP of 11.73, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139138077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).