nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

C64H24B2F48Ni — CID 14227649

IUPACnickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ni+2]
InChIInChI=1S/2C32H12BF24.Ni/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;/h2*1-12H;/q2*-1;+2
InChIKeyHDKSWKVENODLNB-UHFFFAOYSA-N
MW1785.12 g/mol
LogP22.43
Rot. Bonds8

About nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (PubChem CID 14227649) has the molecular formula C64H24B2F48Ni and a molecular weight of 1785.12 g/mol. Its IUPAC name is nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

Molecular Properties

Compound Namenickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
PubChem CID14227649
Molecular FormulaC64H24B2F48Ni
Molecular Weight1785.12 g/mol
Exact Mass1784.07
IUPAC Namenickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ni+2]
InChIInChI=1S/2C32H12BF24.Ni/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;/h2*1-12H;/q2*-1;+2
InChIKeyHDKSWKVENODLNB-UHFFFAOYSA-N
XLogP22.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001785.12
LogP ≤ 522.43
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 nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The IUPAC name of nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (CID 14227649) is nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).
What is the SMILES notation for nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The canonical SMILES for nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ni+2].
What is the InChIKey of nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The InChIKey is HDKSWKVENODLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H12BF24.Ni/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;/h2*1-12H;/q2*-1;+2.
What are the key properties of nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) has a molecular weight of 1785.12 g/mol, XLogP of 22.43, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is sourced from PubChem (CID 14227649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).