1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine

C26H39BN2 — CID 102596424

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine
SMILESCC(C)c1cccc(C(C)C)c1N1BN(c2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C26H39BN2/c1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-14,17-20,27H,15-16H2,1-8H3
InChIKeyXRSOSRZZTHYIGI-UHFFFAOYSA-N
MW390.42 g/mol
LogP6.77
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine

1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine (PubChem CID 102596424) has the molecular formula C26H39BN2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine
PubChem CID102596424
Molecular FormulaC26H39BN2
Molecular Weight390.42 g/mol
Exact Mass390.32
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine
SMILESCC(C)c1cccc(C(C)C)c1N1BN(c2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C26H39BN2/c1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-14,17-20,27H,15-16H2,1-8H3
InChIKeyXRSOSRZZTHYIGI-UHFFFAOYSA-N
XLogP6.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine (CID 102596424) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine is CC(C)c1cccc(C(C)C)c1N1BN(c2c(C(C)C)cccc2C(C)C)CC1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine?
The InChIKey is XRSOSRZZTHYIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BN2/c1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-14,17-20,27H,15-16H2,1-8H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine?
1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine has a molecular weight of 390.42 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine is sourced from PubChem (CID 102596424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).