sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide

C44H24BF36NaO4 — CID 23686146

IUPACsodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide
SMILESCOC(c1cc([B-](c2cc(C(F)(F)F)cc(C(OC)(C(F)(F)F)C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(OC)(C(F)(F)F)C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(OC)(C(F)(F)F)C(F)(F)F)c2)cc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C44H24BF36O4.Na/c1-82-29(37(58,59)60,38(61,62)63)17-5-21(33(46,47)48)13-25(9-17)45(26-10-18(6-22(14-26)34(49,50)51)30(83-2,39(64,65)66)40(67,68)69,27-11-19(7-23(15-27)35(52,53)54)31(84-3,41(70,71)72)42(73,74)75)28-12-20(8-24(16-28)36(55,56)57)32(85-4,43(76,77)78)44(79,80)81;/h5-16H,1-4H3;/q-1;+1
InChIKeyKZMKCRQTQPUTBL-UHFFFAOYSA-N
MW1334.40 g/mol
LogP12.01
Rot. Bonds12

About sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide

sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide (PubChem CID 23686146) has the molecular formula C44H24BF36NaO4 and a molecular weight of 1334.40 g/mol. Its IUPAC name is sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namesodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide
PubChem CID23686146
Molecular FormulaC44H24BF36NaO4
Molecular Weight1334.40 g/mol
Exact Mass1334.11
IUPAC Namesodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide
SMILESCOC(c1cc([B-](c2cc(C(F)(F)F)cc(C(OC)(C(F)(F)F)C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(OC)(C(F)(F)F)C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(OC)(C(F)(F)F)C(F)(F)F)c2)cc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C44H24BF36O4.Na/c1-82-29(37(58,59)60,38(61,62)63)17-5-21(33(46,47)48)13-25(9-17)45(26-10-18(6-22(14-26)34(49,50)51)30(83-2,39(64,65)66)40(67,68)69,27-11-19(7-23(15-27)35(52,53)54)31(84-3,41(70,71)72)42(73,74)75)28-12-20(8-24(16-28)36(55,56)57)32(85-4,43(76,77)78)44(79,80)81;/h5-16H,1-4H3;/q-1;+1
InChIKeyKZMKCRQTQPUTBL-UHFFFAOYSA-N
XLogP12.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001334.40
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide with MolForge

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Related Compounds

sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide
CID 15648628
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
1-methoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732149
bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
CID 139960063
cobalt(3+);tris(ethane-1,2-diamine);tris(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);tetradecahydrate
CID 24938695
2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139052308
1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 18783224
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium
CID 139748315
CID 11722197
CID 11722197

Frequently Asked Questions

What is the IUPAC name of sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide (CID 23686146) is sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide is COC(c1cc([B-](c2cc(C(F)(F)F)cc(C(OC)(C(F)(F)F)C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(OC)(C(F)(F)F)C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(OC)(C(F)(F)F)C(F)(F)F)c2)cc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide?
The InChIKey is KZMKCRQTQPUTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24BF36O4.Na/c1-82-29(37(58,59)60,38(61,62)63)17-5-21(33(46,47)48)13-25(9-17)45(26-10-18(6-22(14-26)34(49,50)51)30(83-2,39(64,65)66)40(67,68)69,27-11-19(7-23(15-27)35(52,53)54)31(84-3,41(70,71)72)42(73,74)75)28-12-20(8-24(16-28)36(55,56)57)32(85-4,43(76,77)78)44(79,80)81;/h5-16H,1-4H3;/q-1;+1.
What are the key properties of sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide?
sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1334.40 g/mol, XLogP of 12.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 23686146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).