bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate

C80H52B2F48N2O2 — CID 139203643

IUPACbis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
SMILESC[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.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.O.O
InChIInChI=1S/2C32H12BF24.2C8H11N.2H2O/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;2*1-7(9)8-5-3-2-4-6-8;;/h2*1-12H;2*2-7H,9H2,1H3;2*1H2/q2*-1;;;;/p+2/t;;2*7-;;/m..11../s1
InChIKeyAXIMZFBXGNBZFY-CANUWTRDSA-P
MW2006.84 g/mol
LogP22.76
Rot. Bonds10

About bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate

bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate (PubChem CID 139203643) has the molecular formula C80H52B2F48N2O2 and a molecular weight of 2006.84 g/mol. Its IUPAC name is bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate.

Molecular Properties

Compound Namebis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
PubChem CID139203643
Molecular FormulaC80H52B2F48N2O2
Molecular Weight2006.84 g/mol
Exact Mass2006.34
IUPAC Namebis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
SMILESC[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.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.O.O
InChIInChI=1S/2C32H12BF24.2C8H11N.2H2O/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;2*1-7(9)8-5-3-2-4-6-8;;/h2*1-12H;2*2-7H,9H2,1H3;2*1H2/q2*-1;;;;/p+2/t;;2*7-;;/m..11../s1
InChIKeyAXIMZFBXGNBZFY-CANUWTRDSA-P
XLogP22.76
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002006.84
LogP ≤ 522.76
H-Bond Donors ≤ 52
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 bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate?
The IUPAC name of bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate (CID 139203643) is bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate.
What is the SMILES notation for bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate?
The canonical SMILES for bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate is C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.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.O.O.
What is the InChIKey of bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate?
The InChIKey is AXIMZFBXGNBZFY-CANUWTRDSA-P. The full InChI is InChI=1S/2C32H12BF24.2C8H11N.2H2O/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;2*1-7(9)8-5-3-2-4-6-8;;/h2*1-12H;2*2-7H,9H2,1H3;2*1H2/q2*-1;;;;/p+2/t;;2*7-;;/m..11../s1.
What are the key properties of bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate?
bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate has a molecular weight of 2006.84 g/mol, XLogP of 22.76, 10 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate is sourced from PubChem (CID 139203643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).