1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine

C26H48B2N4 — CID 102186289

IUPAC1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine
SMILESCC(C)(C)N1CCN(C(C)(C)C)B1c1ccc(B2N(C(C)(C)C)CCN2C(C)(C)C)cc1
InChIInChI=1S/C26H48B2N4/c1-23(2,3)29-17-18-30(24(4,5)6)27(29)21-13-15-22(16-14-21)28-31(25(7,8)9)19-20-32(28)26(10,11)12/h13-16H,17-20H2,1-12H3
InChIKeyQUPHTLVYCFIOGC-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.51
Rot. Bonds2

About 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine

1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine (PubChem CID 102186289) has the molecular formula C26H48B2N4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine.

Molecular Properties

Compound Name1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine
PubChem CID102186289
Molecular FormulaC26H48B2N4
Molecular Weight438.32 g/mol
Exact Mass438.41
IUPAC Name1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine
SMILESCC(C)(C)N1CCN(C(C)(C)C)B1c1ccc(B2N(C(C)(C)C)CCN2C(C)(C)C)cc1
InChIInChI=1S/C26H48B2N4/c1-23(2,3)29-17-18-30(24(4,5)6)27(29)21-13-15-22(16-14-21)28-31(25(7,8)9)19-20-32(28)26(10,11)12/h13-16H,17-20H2,1-12H3
InChIKeyQUPHTLVYCFIOGC-UHFFFAOYSA-N
XLogP3.51
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine?
The IUPAC name of 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine (CID 102186289) is 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine.
What is the SMILES notation for 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine?
The canonical SMILES for 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine is CC(C)(C)N1CCN(C(C)(C)C)B1c1ccc(B2N(C(C)(C)C)CCN2C(C)(C)C)cc1.
What is the InChIKey of 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine?
The InChIKey is QUPHTLVYCFIOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48B2N4/c1-23(2,3)29-17-18-30(24(4,5)6)27(29)21-13-15-22(16-14-21)28-31(25(7,8)9)19-20-32(28)26(10,11)12/h13-16H,17-20H2,1-12H3.
What are the key properties of 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine?
1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine has a molecular weight of 438.32 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborolidin-2-yl)phenyl]-1,3,2-diazaborolidine is sourced from PubChem (CID 102186289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).