2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole

C36H63B3N6 — CID 102186288

IUPAC2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)B1c1cc(B2N(C(C)(C)C)C=CN2C(C)(C)C)cc(B2N(C(C)(C)C)C=CN2C(C)(C)C)c1
InChIInChI=1S/C36H63B3N6/c1-31(2,3)40-19-20-41(32(4,5)6)37(40)28-25-29(38-42(33(7,8)9)21-22-43(38)34(10,11)12)27-30(26-28)39-44(35(13,14)15)23-24-45(39)36(16,17)18/h19-27H,1-18H3
InChIKeyMYVZVLWQMFYING-UHFFFAOYSA-N
MW612.38 g/mol
LogP5.83
Rot. Bonds3

About 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole

2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole (PubChem CID 102186288) has the molecular formula C36H63B3N6 and a molecular weight of 612.38 g/mol. Its IUPAC name is 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole.

Molecular Properties

Compound Name2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole
PubChem CID102186288
Molecular FormulaC36H63B3N6
Molecular Weight612.38 g/mol
Exact Mass612.54
IUPAC Name2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)B1c1cc(B2N(C(C)(C)C)C=CN2C(C)(C)C)cc(B2N(C(C)(C)C)C=CN2C(C)(C)C)c1
InChIInChI=1S/C36H63B3N6/c1-31(2,3)40-19-20-41(32(4,5)6)37(40)28-25-29(38-42(33(7,8)9)21-22-43(38)34(10,11)12)27-30(26-28)39-44(35(13,14)15)23-24-45(39)36(16,17)18/h19-27H,1-18H3
InChIKeyMYVZVLWQMFYING-UHFFFAOYSA-N
XLogP5.83
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.38
LogP ≤ 55.83
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 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole?
The IUPAC name of 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole (CID 102186288) is 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole.
What is the SMILES notation for 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole?
The canonical SMILES for 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole is CC(C)(C)N1C=CN(C(C)(C)C)B1c1cc(B2N(C(C)(C)C)C=CN2C(C)(C)C)cc(B2N(C(C)(C)C)C=CN2C(C)(C)C)c1.
What is the InChIKey of 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole?
The InChIKey is MYVZVLWQMFYING-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63B3N6/c1-31(2,3)40-19-20-41(32(4,5)6)37(40)28-25-29(38-42(33(7,8)9)21-22-43(38)34(10,11)12)27-30(26-28)39-44(35(13,14)15)23-24-45(39)36(16,17)18/h19-27H,1-18H3.
What are the key properties of 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole?
2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole has a molecular weight of 612.38 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3-ditert-butyl-1,3,2-diazaborole is sourced from PubChem (CID 102186288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).