magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)

C72H16B2F72Mg — CID 87709525

IUPACmagnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)
SMILESFC(F)(F)c1cc(C(F)(F)F)c([B-](c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)(c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)c([B-](c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)(c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1.[Mg+2]
InChIInChI=1S/2C36H8BF36.Mg/c2*38-25(39,40)9-1-13(29(50,51)52)21(14(2-9)30(53,54)55)37(22-15(31(56,57)58)3-10(26(41,42)43)4-16(22)32(59,60)61,23-17(33(62,63)64)5-11(27(44,45)46)6-18(23)34(65,66)67)24-19(35(68,69)70)7-12(28(47,48)49)8-20(24)36(71,72)73;/h2*1-8H;/q2*-1;+2
InChIKeyYTBBMOUEYKPRLK-UHFFFAOYSA-N
MW2294.70 g/mol
LogP30.20
Rot. Bonds8

About magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)

magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide) (PubChem CID 87709525) has the molecular formula C72H16B2F72Mg and a molecular weight of 2294.70 g/mol. Its IUPAC name is magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide).

Molecular Properties

Compound Namemagnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)
PubChem CID87709525
Molecular FormulaC72H16B2F72Mg
Molecular Weight2294.70 g/mol
Exact Mass2294.01
IUPAC Namemagnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)
SMILESFC(F)(F)c1cc(C(F)(F)F)c([B-](c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)(c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)c([B-](c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)(c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1.[Mg+2]
InChIInChI=1S/2C36H8BF36.Mg/c2*38-25(39,40)9-1-13(29(50,51)52)21(14(2-9)30(53,54)55)37(22-15(31(56,57)58)3-10(26(41,42)43)4-16(22)32(59,60)61,23-17(33(62,63)64)5-11(27(44,45)46)6-18(23)34(65,66)67)24-19(35(68,69)70)7-12(28(47,48)49)8-20(24)36(71,72)73;/h2*1-8H;/q2*-1;+2
InChIKeyYTBBMOUEYKPRLK-UHFFFAOYSA-N
XLogP30.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002294.70
LogP ≤ 530.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)?
The IUPAC name of magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide) (CID 87709525) is magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide).
What is the SMILES notation for magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)?
The canonical SMILES for magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide) is FC(F)(F)c1cc(C(F)(F)F)c([B-](c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)(c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)c([B-](c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)(c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1.[Mg+2].
What is the InChIKey of magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)?
The InChIKey is YTBBMOUEYKPRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H8BF36.Mg/c2*38-25(39,40)9-1-13(29(50,51)52)21(14(2-9)30(53,54)55)37(22-15(31(56,57)58)3-10(26(41,42)43)4-16(22)32(59,60)61,23-17(33(62,63)64)5-11(27(44,45)46)6-18(23)34(65,66)67)24-19(35(68,69)70)7-12(28(47,48)49)8-20(24)36(71,72)73;/h2*1-8H;/q2*-1;+2.
What are the key properties of magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)?
magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide) has a molecular weight of 2294.70 g/mol, XLogP of 30.20, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide) is sourced from PubChem (CID 87709525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).