3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]

C26H9AsF28O3 — CID 139137888

IUPAC3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]
SMILESO[As]12(OC(C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)F)c3ccccc31)OC(C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)F)c1ccccc12
InChIInChI=1S/C26H9AsF28O3/c28-15(29,19(36,37)23(44,45)46)13(16(30,31)20(38,39)24(47,48)49)9-5-1-3-7-11(9)27(56,57-13)12-8-4-2-6-10(12)14(58-27,17(32,33)21(40,41)25(50,51)52)18(34,35)22(42,43)26(53,54)55/h1-8,56H
InChIKeyINGPBFCUKJBOBI-UHFFFAOYSA-N
MW976.22 g/mol
LogP9.47
Rot. Bonds8

About 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]

3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole] (PubChem CID 139137888) has the molecular formula C26H9AsF28O3 and a molecular weight of 976.22 g/mol. Its IUPAC name is 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole].

Molecular Properties

Compound Name3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]
PubChem CID139137888
Molecular FormulaC26H9AsF28O3
Molecular Weight976.22 g/mol
Exact Mass975.93
IUPAC Name3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]
SMILESO[As]12(OC(C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)F)c3ccccc31)OC(C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)F)c1ccccc12
InChIInChI=1S/C26H9AsF28O3/c28-15(29,19(36,37)23(44,45)46)13(16(30,31)20(38,39)24(47,48)49)9-5-1-3-7-11(9)27(56,57-13)12-8-4-2-6-10(12)14(58-27,17(32,33)21(40,41)25(50,51)52)18(34,35)22(42,43)26(53,54)55/h1-8,56H
InChIKeyINGPBFCUKJBOBI-UHFFFAOYSA-N
XLogP9.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.22
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-tert-butyl-3,3,3',3'-tetrakis(1,1,2,2,2-pentafluoroethyl)-1,1'-spirobi[2,1λ5-benzoxarsole]
CID 102324684
2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dihydroinden-2-ol
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6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol
CID 132961636
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,3-dihydroinden-2-ol
CID 150258584
1,1,1,3,3,4,4,4-octafluoro-2-phenylbutan-2-ol
CID 14401239
2-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline
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3,3-bis(trifluoromethyl)-2-benzofuran-1-one
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CID 102111028
1,1,2,2,3,3,4,4,4-nonafluorobutyl(diphenyl)-λ3-iodane
CID 151399334
9,9-dimethylfluorene;tetramethylsilane;1,1,1-trifluoro-2,2-dimethylpropane
CID 123185120
2,2,3-trifluoro-1-methyl-3-(trifluoromethyl)inden-1-ol
CID 71386671
10-[4-[4-[9,9-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)acridin-10-yl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]-9,9-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)acridine
CID 162502997

Frequently Asked Questions

What is the IUPAC name of 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]?
The IUPAC name of 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole] (CID 139137888) is 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole].
What is the SMILES notation for 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]?
The canonical SMILES for 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole] is O[As]12(OC(C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)F)c3ccccc31)OC(C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)F)c1ccccc12.
What is the InChIKey of 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]?
The InChIKey is INGPBFCUKJBOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H9AsF28O3/c28-15(29,19(36,37)23(44,45)46)13(16(30,31)20(38,39)24(47,48)49)9-5-1-3-7-11(9)27(56,57-13)12-8-4-2-6-10(12)14(58-27,17(32,33)21(40,41)25(50,51)52)18(34,35)22(42,43)26(53,54)55/h1-8,56H.
What are the key properties of 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole]?
3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole] has a molecular weight of 976.22 g/mol, XLogP of 9.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3',3'-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-1-hydroxy-1,1'-spirobi[2,1λ5-benzoxarsole] is sourced from PubChem (CID 139137888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).