1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole

C26H44B2N4 — CID 102186290

IUPAC1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)B1c1ccc(B2N(C(C)(C)C)C=CN2C(C)(C)C)cc1
InChIInChI=1S/C26H44B2N4/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/h13-20H,1-12H3
InChIKeyXSPACLDDYKACNE-UHFFFAOYSA-N
MW434.29 g/mol
LogP4.45
Rot. Bonds2

About 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole

1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole (PubChem CID 102186290) has the molecular formula C26H44B2N4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole.

Molecular Properties

Compound Name1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole
PubChem CID102186290
Molecular FormulaC26H44B2N4
Molecular Weight434.29 g/mol
Exact Mass434.38
IUPAC Name1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)B1c1ccc(B2N(C(C)(C)C)C=CN2C(C)(C)C)cc1
InChIInChI=1S/C26H44B2N4/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/h13-20H,1-12H3
InChIKeyXSPACLDDYKACNE-UHFFFAOYSA-N
XLogP4.45
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.45
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-diazaborol-2-yl)phenyl]-1,3,2-diazaborole?
The IUPAC name of 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole (CID 102186290) is 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole.
What is the SMILES notation for 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole?
The canonical SMILES for 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole is CC(C)(C)N1C=CN(C(C)(C)C)B1c1ccc(B2N(C(C)(C)C)C=CN2C(C)(C)C)cc1.
What is the InChIKey of 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole?
The InChIKey is XSPACLDDYKACNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44B2N4/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/h13-20H,1-12H3.
What are the key properties of 1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole?
1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole has a molecular weight of 434.29 g/mol, XLogP of 4.45, 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-diazaborol-2-yl)phenyl]-1,3,2-diazaborole is sourced from PubChem (CID 102186290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).