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

C36H57B3O6Si3 — CID 44550637

IUPAC[4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(B2OB(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)OB(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)O2)cc1
InChIInChI=1S/C36H57B3O6Si3/c1-34(2,3)46(10,11)40-31-22-16-28(17-23-31)37-43-38(29-18-24-32(25-19-29)41-47(12,13)35(4,5)6)45-39(44-37)30-20-26-33(27-21-30)42-48(14,15)36(7,8)9/h16-27H,1-15H3
InChIKeyARSRRMQWMLDPRI-UHFFFAOYSA-N
MW702.54 g/mol
LogP8.39
Rot. Bonds9

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

[4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane (PubChem CID 44550637) has the molecular formula C36H57B3O6Si3 and a molecular weight of 702.54 g/mol. Its IUPAC name is [4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane
PubChem CID44550637
Molecular FormulaC36H57B3O6Si3
Molecular Weight702.54 g/mol
Exact Mass702.37
IUPAC Name[4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(B2OB(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)OB(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)O2)cc1
InChIInChI=1S/C36H57B3O6Si3/c1-34(2,3)46(10,11)40-31-22-16-28(17-23-31)37-43-38(29-18-24-32(25-19-29)41-47(12,13)35(4,5)6)45-39(44-37)30-20-26-33(27-21-30)42-48(14,15)36(7,8)9/h16-27H,1-15H3
InChIKeyARSRRMQWMLDPRI-UHFFFAOYSA-N
XLogP8.39
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.54
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane (CID 44550637) is [4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccc(B2OB(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)OB(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)O2)cc1.
What is the InChIKey of [4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane?
The InChIKey is ARSRRMQWMLDPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57B3O6Si3/c1-34(2,3)46(10,11)40-31-22-16-28(17-23-31)37-43-38(29-18-24-32(25-19-29)41-47(12,13)35(4,5)6)45-39(44-37)30-20-26-33(27-21-30)42-48(14,15)36(7,8)9/h16-27H,1-15H3.
What are the key properties of [4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane?
[4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane has a molecular weight of 702.54 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]phenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 44550637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).