[4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane

C54H99B3O9Si6 — CID 45379123

IUPAC[4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(B2OB(c3ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c3)OB(c3ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c3)O2)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C54H99B3O9Si6/c1-49(2,3)67(19,20)58-43-34-31-40(37-46(43)61-70(25,26)52(10,11)12)55-64-56(41-32-35-44(59-68(21,22)50(4,5)6)47(38-41)62-71(27,28)53(13,14)15)66-57(65-55)42-33-36-45(60-69(23,24)51(7,8)9)48(39-42)63-72(29,30)54(16,17)18/h31-39H,1-30H3
InChIKeyUXHVCTLNKJAADJ-UHFFFAOYSA-N
MW1093.33 g/mol
LogP15.54
Rot. Bonds15

About [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane

[4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane (PubChem CID 45379123) has the molecular formula C54H99B3O9Si6 and a molecular weight of 1093.33 g/mol. Its IUPAC name is [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane
PubChem CID45379123
Molecular FormulaC54H99B3O9Si6
Molecular Weight1093.33 g/mol
Exact Mass1092.62
IUPAC Name[4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(B2OB(c3ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c3)OB(c3ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c3)O2)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C54H99B3O9Si6/c1-49(2,3)67(19,20)58-43-34-31-40(37-46(43)61-70(25,26)52(10,11)12)55-64-56(41-32-35-44(59-68(21,22)50(4,5)6)47(38-41)62-71(27,28)53(13,14)15)66-57(65-55)42-33-36-45(60-69(23,24)51(7,8)9)48(39-42)63-72(29,30)54(16,17)18/h31-39H,1-30H3
InChIKeyUXHVCTLNKJAADJ-UHFFFAOYSA-N
XLogP15.54
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.33
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane (CID 45379123) is [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccc(B2OB(c3ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c3)OB(c3ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c3)O2)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane?
The InChIKey is UXHVCTLNKJAADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H99B3O9Si6/c1-49(2,3)67(19,20)58-43-34-31-40(37-46(43)61-70(25,26)52(10,11)12)55-64-56(41-32-35-44(59-68(21,22)50(4,5)6)47(38-41)62-71(27,28)53(13,14)15)66-57(65-55)42-33-36-45(60-69(23,24)51(7,8)9)48(39-42)63-72(29,30)54(16,17)18/h31-39H,1-30H3.
What are the key properties of [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane?
[4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane has a molecular weight of 1093.33 g/mol, XLogP of 15.54, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 45379123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).