1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine

C36H60B2N2O2 — CID 102011545

IUPAC1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OB1N(C(C)(C)C)B(Oc2c(C(C)(C)C)cccc2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C36H60B2N2O2/c1-31(2,3)25-21-19-22-26(32(4,5)6)29(25)41-37-39(35(13,14)15)38(40(37)36(16,17)18)42-30-27(33(7,8)9)23-20-24-28(30)34(10,11)12/h19-24H,1-18H3
InChIKeySUFGZCMYDVQHAN-UHFFFAOYSA-N
MW574.51 g/mol
LogP9.52
Rot. Bonds4

About 1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine

1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine (PubChem CID 102011545) has the molecular formula C36H60B2N2O2 and a molecular weight of 574.51 g/mol. Its IUPAC name is 1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine.

Molecular Properties

Compound Name1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine
PubChem CID102011545
Molecular FormulaC36H60B2N2O2
Molecular Weight574.51 g/mol
Exact Mass574.48
IUPAC Name1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OB1N(C(C)(C)C)B(Oc2c(C(C)(C)C)cccc2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C36H60B2N2O2/c1-31(2,3)25-21-19-22-26(32(4,5)6)29(25)41-37-39(35(13,14)15)38(40(37)36(16,17)18)42-30-27(33(7,8)9)23-20-24-28(30)34(10,11)12/h19-24H,1-18H3
InChIKeySUFGZCMYDVQHAN-UHFFFAOYSA-N
XLogP9.52
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 59.52
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-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine?
The IUPAC name of 1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine (CID 102011545) is 1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine.
What is the SMILES notation for 1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine?
The canonical SMILES for 1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine is CC(C)(C)c1cccc(C(C)(C)C)c1OB1N(C(C)(C)C)B(Oc2c(C(C)(C)C)cccc2C(C)(C)C)N1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine?
The InChIKey is SUFGZCMYDVQHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60B2N2O2/c1-31(2,3)25-21-19-22-26(32(4,5)6)29(25)41-37-39(35(13,14)15)38(40(37)36(16,17)18)42-30-27(33(7,8)9)23-20-24-28(30)34(10,11)12/h19-24H,1-18H3.
What are the key properties of 1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine?
1,3-ditert-butyl-2,4-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine has a molecular weight of 574.51 g/mol, XLogP of 9.52, 4 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-bis(2,6-ditert-butylphenoxy)-1,3,2,4-diazadiboretidine is sourced from PubChem (CID 102011545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).