tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate

C34H31B2F8MnN9 — CID 139138074

IUPACtris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Mn+2].c1ccc(-c2ccn(C(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H22N6.3C2H3N.2BF4.Mn/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;3*1-2-3;2*2-1(3,4)5;/h1-21,28H;3*1H3;;;/q;;;;2*-1;+2
InChIKeyIYZHGLFPGVYHHH-UHFFFAOYSA-N
MW794.23 g/mol
LogP10.02
Rot. Bonds6

About tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate

tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate (PubChem CID 139138074) has the molecular formula C34H31B2F8MnN9 and a molecular weight of 794.23 g/mol. Its IUPAC name is tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate.

Molecular Properties

Compound Nametris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate
PubChem CID139138074
Molecular FormulaC34H31B2F8MnN9
Molecular Weight794.23 g/mol
Exact Mass794.21
IUPAC Nametris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Mn+2].c1ccc(-c2ccn(C(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H22N6.3C2H3N.2BF4.Mn/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;3*1-2-3;2*2-1(3,4)5;/h1-21,28H;3*1H3;;;/q;;;;2*-1;+2
InChIKeyIYZHGLFPGVYHHH-UHFFFAOYSA-N
XLogP10.02
TPSA124.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.23
LogP ≤ 510.02
H-Bond Donors ≤ 50
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 tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate?
The IUPAC name of tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate (CID 139138074) is tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate.
What is the SMILES notation for tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate?
The canonical SMILES for tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate is CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Mn+2].c1ccc(-c2ccn(C(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate?
The InChIKey is IYZHGLFPGVYHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6.3C2H3N.2BF4.Mn/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;3*1-2-3;2*2-1(3,4)5;/h1-21,28H;3*1H3;;;/q;;;;2*-1;+2.
What are the key properties of tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate?
tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate has a molecular weight of 794.23 g/mol, XLogP of 10.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate is sourced from PubChem (CID 139138074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).