tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide

C56H36Br2F18OP2 — CID 57343019

IUPACtris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide
SMILESFC(F)(F)c1ccc([P+](Cc2ccc(Oc3ccc(C[P+](c4ccc(C(F)(F)F)cc4)(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)cc3)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C56H36F18OP2.2BrH/c57-51(58,59)37-5-21-45(22-6-37)76(46-23-7-38(8-24-46)52(60,61)62,47-25-9-39(10-26-47)53(63,64)65)33-35-1-17-43(18-2-35)75-44-19-3-36(4-20-44)34-77(48-27-11-40(12-28-48)54(66,67)68,49-29-13-41(14-30-49)55(69,70)71)50-31-15-42(16-32-50)56(72,73)74;;/h1-32H,33-34H2;2*1H/q+2;;/p-2
InChIKeyMBIDSWMIMYATGB-UHFFFAOYSA-L
MW1288.62 g/mol
LogP10.59
Rot. Bonds12

About tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide

tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide (PubChem CID 57343019) has the molecular formula C56H36Br2F18OP2 and a molecular weight of 1288.62 g/mol. Its IUPAC name is tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide.

Molecular Properties

Compound Nametris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide
PubChem CID57343019
Molecular FormulaC56H36Br2F18OP2
Molecular Weight1288.62 g/mol
Exact Mass1286.03
IUPAC Nametris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide
SMILESFC(F)(F)c1ccc([P+](Cc2ccc(Oc3ccc(C[P+](c4ccc(C(F)(F)F)cc4)(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)cc3)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C56H36F18OP2.2BrH/c57-51(58,59)37-5-21-45(22-6-37)76(46-23-7-38(8-24-46)52(60,61)62,47-25-9-39(10-26-47)53(63,64)65)33-35-1-17-43(18-2-35)75-44-19-3-36(4-20-44)34-77(48-27-11-40(12-28-48)54(66,67)68,49-29-13-41(14-30-49)55(69,70)71)50-31-15-42(16-32-50)56(72,73)74;;/h1-32H,33-34H2;2*1H/q+2;;/p-2
InChIKeyMBIDSWMIMYATGB-UHFFFAOYSA-L
XLogP10.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.62
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
The IUPAC name of tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide (CID 57343019) is tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide.
What is the SMILES notation for tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
The canonical SMILES for tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide is FC(F)(F)c1ccc([P+](Cc2ccc(Oc3ccc(C[P+](c4ccc(C(F)(F)F)cc4)(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)cc3)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.[Br-].[Br-].
What is the InChIKey of tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
The InChIKey is MBIDSWMIMYATGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H36F18OP2.2BrH/c57-51(58,59)37-5-21-45(22-6-37)76(46-23-7-38(8-24-46)52(60,61)62,47-25-9-39(10-26-47)53(63,64)65)33-35-1-17-43(18-2-35)75-44-19-3-36(4-20-44)34-77(48-27-11-40(12-28-48)54(66,67)68,49-29-13-41(14-30-49)55(69,70)71)50-31-15-42(16-32-50)56(72,73)74;;/h1-32H,33-34H2;2*1H/q+2;;/p-2.
What are the key properties of tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide has a molecular weight of 1288.62 g/mol, XLogP of 10.59, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(trifluoromethyl)phenyl]-[[4-[4-[tris[4-(trifluoromethyl)phenyl]phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide is sourced from PubChem (CID 57343019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).