tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate

C38H40B2F4FeN10 — CID 139138076

IUPACtetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate
SMILESCC#N.CC#N.CC#N.CC#N.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/C30H28BN6.4C2H3N.BF4.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;4*1-2-3;2-1(3,4)5;/h4-21,31H,1-3H3;4*1H3;;/q-1;;;;;-1;+2
InChIKeyRABORQAGQYZNCV-UHFFFAOYSA-N
MW790.27 g/mol
LogP9.28
Rot. Bonds6

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

tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate (PubChem CID 139138076) has the molecular formula C38H40B2F4FeN10 and a molecular weight of 790.27 g/mol. Its IUPAC name is tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate.

Molecular Properties

Compound Nametetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate
PubChem CID139138076
Molecular FormulaC38H40B2F4FeN10
Molecular Weight790.27 g/mol
Exact Mass790.29
IUPAC Nametetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate
SMILESCC#N.CC#N.CC#N.CC#N.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/C30H28BN6.4C2H3N.BF4.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;4*1-2-3;2-1(3,4)5;/h4-21,31H,1-3H3;4*1H3;;/q-1;;;;;-1;+2
InChIKeyRABORQAGQYZNCV-UHFFFAOYSA-N
XLogP9.28
TPSA148.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.27
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate
CID 139070326
CID 101232938
CID 101232938
zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139070960
bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide
CID 139136443
bis(acetonitrile);1,1'-biphenyl
CID 175366291
cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate
CID 139154723
3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile
CID 121211337
samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
CID 139133851
bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);ytterbium(2+)
CID 139133852
4-(1-methyl-5-phenylpyrazol-3-yl)benzonitrile
CID 143438272
3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile
CID 35433291
nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)
CID 139157860

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate?
The IUPAC name of tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate (CID 139138076) is tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate.
What is the SMILES notation for tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate?
The canonical SMILES for tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate is CC#N.CC#N.CC#N.CC#N.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.F[B-](F)(F)F.[Fe+2].
What is the InChIKey of tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate?
The InChIKey is RABORQAGQYZNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BN6.4C2H3N.BF4.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;4*1-2-3;2-1(3,4)5;/h4-21,31H,1-3H3;4*1H3;;/q-1;;;;;-1;+2.
What are the key properties of tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate?
tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate has a molecular weight of 790.27 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate is sourced from PubChem (CID 139138076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).