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

C48H20BF48O4- — CID 15648628

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

tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide (PubChem CID 15648628) has the molecular formula C48H20BF48O4- and a molecular weight of 1583.40 g/mol. Its IUPAC name is tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide
• PubChem CID: 15648628
• Molecular Formula: C48H20BF48O4-
• Molecular Weight: 1583.40 g/mol
• Exact Mass: 1583.07
• IUPAC Name: tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide
• SMILES: FC(F)(F)COC(c1cc([B-](c2cc(C(F)(F)F)cc(C(OCC(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(OCC(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(OCC(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)cc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C48H20BF48O4/c50-29(51,52)13-98-33(41(74,75)76,42(77,78)79)17-1-21(37(62,63)64)9-25(5-17)49(26-6-18(2-22(10-26)38(65,66)67)34(43(80,81)82,44(83,84)85)99-14-30(53,54)55,27-7-19(3-23(11-27)39(68,69)70)35(45(86,87)88,46(89,90)91)100-15-31(56,57)58)28-8-20(4-24(12-28)40(71,72)73)36(47(92,93)94,48(95,96)97)101-16-32(59,60)61/h1-12H,13-16H2/q-1
• InChIKey: DMOZVLZZVPLVNY-UHFFFAOYSA-N
• XLogP: 18.73
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1583.40
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide?

The IUPAC name of tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide (CID 15648628) is tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide is FC(F)(F)COC(c1cc([B-](c2cc(C(F)(F)F)cc(C(OCC(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(OCC(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(OCC(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)cc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide?

The InChIKey is DMOZVLZZVPLVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H20BF48O4/c50-29(51,52)13-98-33(41(74,75)76,42(77,78)79)17-1-21(37(62,63)64)9-25(5-17)49(26-6-18(2-22(10-26)38(65,66)67)34(43(80,81)82,44(83,84)85)99-14-30(53,54)55,27-7-19(3-23(11-27)39(68,69)70)35(45(86,87)88,46(89,90)91)100-15-31(56,57)58)28-8-20(4-24(12-28)40(71,72)73)36(47(92,93)94,48(95,96)97)101-16-32(59,60)61/h1-12H,13-16H2/q-1.

What are the key properties of tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide?

tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1583.40 g/mol, XLogP of 18.73, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 15648628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).