sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate

C32H16BF24NaO2 — CID 140670256

IUPACsodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
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.O.O.[Na+]
InChIInChI=1S/C32H12BF24.Na.2H2O/c34-25(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;;;/h1-12H;;2*1H2/q-1;+1;;
InChIKeyYXVGSHHZHAKUNO-UHFFFAOYSA-N
MW922.23 g/mol
LogP6.57
Rot. Bonds4

About sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate

sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate (PubChem CID 140670256) has the molecular formula C32H16BF24NaO2 and a molecular weight of 922.23 g/mol. Its IUPAC name is sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate.

Molecular Properties

Compound Namesodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
PubChem CID140670256
Molecular FormulaC32H16BF24NaO2
Molecular Weight922.23 g/mol
Exact Mass922.08
IUPAC Namesodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
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.O.O.[Na+]
InChIInChI=1S/C32H12BF24.Na.2H2O/c34-25(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;;;/h1-12H;;2*1H2/q-1;+1;;
InChIKeyYXVGSHHZHAKUNO-UHFFFAOYSA-N
XLogP6.57
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.23
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
cobalt(3+);tris(ethane-1,2-diamine);tris(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);tetradecahydrate
CID 24938695
sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide
CID 23686146
sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide
CID 89251306
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
CID 11722197
CID 11722197
2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139052308
cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate
CID 146013909
bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
CID 139203643
tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide
CID 15648628
1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 18783224
bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729236

Frequently Asked Questions

What is the IUPAC name of sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate?
The IUPAC name of sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate (CID 140670256) is sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate.
What is the SMILES notation for sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate?
The canonical SMILES for sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate 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.O.O.[Na+].
What is the InChIKey of sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate?
The InChIKey is YXVGSHHZHAKUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.Na.2H2O/c34-25(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;;;/h1-12H;;2*1H2/q-1;+1;;.
What are the key properties of sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate?
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate has a molecular weight of 922.23 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate is sourced from PubChem (CID 140670256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).