bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate

C38H38B2F8FeN14 — CID 139169033

IUPACbis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1ccc(Cn2ccc(C(n3cccn3)n3cccn3)n2)cc1.c1ccc(Cn2ccc(C(n3cccn3)n3cccn3)n2)cc1
InChIInChI=1S/2C17H16N6.2C2H3N.2BF4.Fe/c2*1-2-6-15(7-3-1)14-21-13-8-16(20-21)17(22-11-4-9-18-22)23-12-5-10-19-23;2*1-2-3;2*2-1(3,4)5;/h2*1-13,17H,14H2;2*1H3;;;/q;;;;2*-1;+2
InChIKeyZUHMKDMQQHKATH-UHFFFAOYSA-N
MW920.27 g/mol
LogP8.50
Rot. Bonds10

About bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate

bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate (PubChem CID 139169033) has the molecular formula C38H38B2F8FeN14 and a molecular weight of 920.27 g/mol. Its IUPAC name is bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate
PubChem CID139169033
Molecular FormulaC38H38B2F8FeN14
Molecular Weight920.27 g/mol
Exact Mass920.28
IUPAC Namebis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1ccc(Cn2ccc(C(n3cccn3)n3cccn3)n2)cc1.c1ccc(Cn2ccc(C(n3cccn3)n3cccn3)n2)cc1
InChIInChI=1S/2C17H16N6.2C2H3N.2BF4.Fe/c2*1-2-6-15(7-3-1)14-21-13-8-16(20-21)17(22-11-4-9-18-22)23-12-5-10-19-23;2*1-2-3;2*2-1(3,4)5;/h2*1-13,17H,14H2;2*1H3;;;/q;;;;2*-1;+2
InChIKeyZUHMKDMQQHKATH-UHFFFAOYSA-N
XLogP8.50
TPSA154.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.27
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

11,11'-Difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
CID 159852283
Bis[bis(3-phenylpyrazol-1-yl)(pyrazol-1-yl)methane]copper(II) bis(perchlorate) acetonitrile solvate
CID 139059349
Disilver;bis(2,6-bis[di(pyrazol-1-yl)methyl]pyridine);ditetrafluoroborate
CID 139132403
Disilver;bis(acetonitrile);bis(2,6-bis[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);ditetrafluoroborate
CID 139132404
Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc
CID 139135123
bis(tris(5-methylpyrazolylmethane))iron(II) triphenylcyanoborate, acetonitrile solvate
CID 139136867
Tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate
CID 139138074
Tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate
CID 139138075
Silver;hexakis(acetonitrile);bis(cobalt(2+));bis(2-[1-[[2,4,5-tris[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);pentatetrafluoroborate
CID 139149461
Disilver;bis(2-[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);ditetrafluoroborate
CID 139152817
Bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)
CID 139153231
Ni(Tp3py)2
CID 139153234

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate (CID 139169033) is bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1ccc(Cn2ccc(C(n3cccn3)n3cccn3)n2)cc1.c1ccc(Cn2ccc(C(n3cccn3)n3cccn3)n2)cc1.
What is the InChIKey of bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate?
The InChIKey is ZUHMKDMQQHKATH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16N6.2C2H3N.2BF4.Fe/c2*1-2-6-15(7-3-1)14-21-13-8-16(20-21)17(22-11-4-9-18-22)23-12-5-10-19-23;2*1-2-3;2*2-1(3,4)5;/h2*1-13,17H,14H2;2*1H3;;;/q;;;;2*-1;+2.
What are the key properties of bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate?
bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate has a molecular weight of 920.27 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate is sourced from PubChem (CID 139169033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).