bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)

C69H36BiF27O6 — CID 173320339

IUPACbismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)
SMILESO=C([O-])C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C([O-])C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C([O-])C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[Bi+3]
InChIInChI=1S/3C23H13F9O2.Bi/c3*24-21(25,26)16-7-1-13(2-8-16)20(19(33)34,14-3-9-17(10-4-14)22(27,28)29)15-5-11-18(12-6-15)23(30,31)32;/h3*1-12H,(H,33,34);/q;;;+3/p-3
InChIKeyLYSDSIVCQXWRKJ-UHFFFAOYSA-K
MW1682.97 g/mol
LogP17.10
Rot. Bonds12

About bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)

bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate) (PubChem CID 173320339) has the molecular formula C69H36BiF27O6 and a molecular weight of 1682.97 g/mol. Its IUPAC name is bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate).

Molecular Properties

Compound Namebismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)
PubChem CID173320339
Molecular FormulaC69H36BiF27O6
Molecular Weight1682.97 g/mol
Exact Mass1682.19
IUPAC Namebismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)
SMILESO=C([O-])C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C([O-])C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C([O-])C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[Bi+3]
InChIInChI=1S/3C23H13F9O2.Bi/c3*24-21(25,26)16-7-1-13(2-8-16)20(19(33)34,14-3-9-17(10-4-14)22(27,28)29)15-5-11-18(12-6-15)23(30,31)32;/h3*1-12H,(H,33,34);/q;;;+3/p-3
InChIKeyLYSDSIVCQXWRKJ-UHFFFAOYSA-K
XLogP17.10
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001682.97
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926
(2R)-2-azaniumyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 7128415
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 23365645
4-(trifluoromethyl)(18F)phenol
CID 71660610
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
2-fluoro-2,2-bis(4-fluorophenyl)acetate
CID 20636369
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
trimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfane
CID 130344307
2,2,2-trifluoroacetate;1-[4-(trifluoromethyl)phenyl]piperazine
CID 46779053
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714

Frequently Asked Questions

What is the IUPAC name of bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)?
The IUPAC name of bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate) (CID 173320339) is bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate).
What is the SMILES notation for bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)?
The canonical SMILES for bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate) is O=C([O-])C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C([O-])C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C([O-])C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[Bi+3].
What is the InChIKey of bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)?
The InChIKey is LYSDSIVCQXWRKJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C23H13F9O2.Bi/c3*24-21(25,26)16-7-1-13(2-8-16)20(19(33)34,14-3-9-17(10-4-14)22(27,28)29)15-5-11-18(12-6-15)23(30,31)32;/h3*1-12H,(H,33,34);/q;;;+3/p-3.
What are the key properties of bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)?
bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate) has a molecular weight of 1682.97 g/mol, XLogP of 17.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate) is sourced from PubChem (CID 173320339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).