1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane

C26H33B3O6Si2 — CID 102471553

IUPAC1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane
SMILESCC(C)(C)[Si]12OB(c3ccccc3)O[Si](C(C)(C)C)(OB(c3ccccc3)O1)OB(c1ccccc1)O2
InChIInChI=1S/C26H33B3O6Si2/c1-25(2,3)36-30-27(22-16-10-7-11-17-22)33-37(26(4,5)6,34-28(31-36)23-18-12-8-13-19-23)35-29(32-36)24-20-14-9-15-21-24/h7-21H,1-6H3
InChIKeyCLVBDQIAKYUARL-UHFFFAOYSA-N
MW530.15 g/mol
LogP3.78
Rot. Bonds3

About 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane

1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane (PubChem CID 102471553) has the molecular formula C26H33B3O6Si2 and a molecular weight of 530.15 g/mol. Its IUPAC name is 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane.

Molecular Properties

Compound Name1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane
PubChem CID102471553
Molecular FormulaC26H33B3O6Si2
Molecular Weight530.15 g/mol
Exact Mass530.21
IUPAC Name1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane
SMILESCC(C)(C)[Si]12OB(c3ccccc3)O[Si](C(C)(C)C)(OB(c3ccccc3)O1)OB(c1ccccc1)O2
InChIInChI=1S/C26H33B3O6Si2/c1-25(2,3)36-30-27(22-16-10-7-11-17-22)33-37(26(4,5)6,34-28(31-36)23-18-12-8-13-19-23)35-29(32-36)24-20-14-9-15-21-24/h7-21H,1-6H3
InChIKeyCLVBDQIAKYUARL-UHFFFAOYSA-N
XLogP3.78
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.15
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane?
The IUPAC name of 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane (CID 102471553) is 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane.
What is the SMILES notation for 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane?
The canonical SMILES for 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane is CC(C)(C)[Si]12OB(c3ccccc3)O[Si](C(C)(C)C)(OB(c3ccccc3)O1)OB(c1ccccc1)O2.
What is the InChIKey of 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane?
The InChIKey is CLVBDQIAKYUARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33B3O6Si2/c1-25(2,3)36-30-27(22-16-10-7-11-17-22)33-37(26(4,5)6,34-28(31-36)23-18-12-8-13-19-23)35-29(32-36)24-20-14-9-15-21-24/h7-21H,1-6H3.
What are the key properties of 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane?
1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane has a molecular weight of 530.15 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-3,7,10-triphenyl-2,4,6,8,9,11-hexaoxa-1,5-disila-3,7,10-triborabicyclo[3.3.3]undecane is sourced from PubChem (CID 102471553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).