1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]

C26H17AsF20O2 — CID 102324684

IUPAC1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]
SMILESCC(C)(C)[As]12(OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)c3ccccc31)OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)c1ccccc12
InChIInChI=1S/C26H17AsF20O2/c1-16(2,3)27(14-10-6-4-8-12(14)17(48-27,19(28,29)23(36,37)38)20(30,31)24(39,40)41)15-11-7-5-9-13(15)18(49-27,21(32,33)25(42,43)44)22(34,35)26(45,46)47/h4-11H,1-3H3
InChIKeyUTYDJGGKEPLISE-UHFFFAOYSA-N
MW816.30 g/mol
LogP9.24
Rot. Bonds4

About 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]

1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole] (PubChem CID 102324684) has the molecular formula C26H17AsF20O2 and a molecular weight of 816.30 g/mol. Its IUPAC name is 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole].

Molecular Properties

Compound Name1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]
PubChem CID102324684
Molecular FormulaC26H17AsF20O2
Molecular Weight816.30 g/mol
Exact Mass816.01
IUPAC Name1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]
SMILESCC(C)(C)[As]12(OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)c3ccccc31)OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)c1ccccc12
InChIInChI=1S/C26H17AsF20O2/c1-16(2,3)27(14-10-6-4-8-12(14)17(48-27,19(28,29)23(36,37)38)20(30,31)24(39,40)41)15-11-7-5-9-13(15)18(49-27,21(32,33)25(42,43)44)22(34,35)26(45,46)47/h4-11H,1-3H3
InChIKeyUTYDJGGKEPLISE-UHFFFAOYSA-N
XLogP9.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.30
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]
CID 139137888
9,9-dimethylfluorene;tetramethylsilane;1,1,1-trifluoro-2,2-dimethylpropane
CID 123185120
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole
CID 121234443
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
CID 101271066
3,3-bis(trifluoromethyl)-2-benzofuran-1-one
CID 15146487
2-[1-(1,1-difluoroethyl)cyclobutyl]phenol
CID 84723399
2-methyl-2-[2-(trifluoromethyltellanyl)phenyl]-1,3-dioxolane
CID 138973577
N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine
CID 101416815
2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
CID 4111692
2,2,3-trifluoro-1-methyl-3-(trifluoromethyl)inden-1-ol
CID 71386671
1-bromo-2-[1-(1,1-difluoroethyl)cyclopropyl]benzene
CID 84729594
2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 154448945

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]?
The IUPAC name of 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole] (CID 102324684) is 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole].
What is the SMILES notation for 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]?
The canonical SMILES for 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole] is CC(C)(C)[As]12(OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)c3ccccc31)OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)c1ccccc12.
What is the InChIKey of 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]?
The InChIKey is UTYDJGGKEPLISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17AsF20O2/c1-16(2,3)27(14-10-6-4-8-12(14)17(48-27,19(28,29)23(36,37)38)20(30,31)24(39,40)41)15-11-7-5-9-13(15)18(49-27,21(32,33)25(42,43)44)22(34,35)26(45,46)47/h4-11H,1-3H3.
What are the key properties of 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]?
1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole] has a molecular weight of 816.30 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole] is sourced from PubChem (CID 102324684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).