3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole

C27H32BNO — CID 174046615

IUPAC3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
SMILESCC(C)c1cc(C(C)C)c(B2Oc3ccccc3N2c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C27H32BNO/c1-18(2)21-16-23(19(3)4)27(24(17-21)20(5)6)28-29(22-12-8-7-9-13-22)25-14-10-11-15-26(25)30-28/h7-20H,1-6H3
InChIKeyCGZBANONLYVJFA-UHFFFAOYSA-N
MW397.37 g/mol
LogP6.98
Rot. Bonds5

About 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole

3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole (PubChem CID 174046615) has the molecular formula C27H32BNO and a molecular weight of 397.37 g/mol. Its IUPAC name is 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole.

Molecular Properties

Compound Name3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
PubChem CID174046615
Molecular FormulaC27H32BNO
Molecular Weight397.37 g/mol
Exact Mass397.26
IUPAC Name3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
SMILESCC(C)c1cc(C(C)C)c(B2Oc3ccccc3N2c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C27H32BNO/c1-18(2)21-16-23(19(3)4)27(24(17-21)20(5)6)28-29(22-12-8-7-9-13-22)25-14-10-11-15-26(25)30-28/h7-20H,1-6H3
InChIKeyCGZBANONLYVJFA-UHFFFAOYSA-N
XLogP6.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 56.98
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 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole?
The IUPAC name of 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole (CID 174046615) is 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole.
What is the SMILES notation for 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole?
The canonical SMILES for 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole is CC(C)c1cc(C(C)C)c(B2Oc3ccccc3N2c2ccccc2)c(C(C)C)c1.
What is the InChIKey of 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole?
The InChIKey is CGZBANONLYVJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BNO/c1-18(2)21-16-23(19(3)4)27(24(17-21)20(5)6)28-29(22-12-8-7-9-13-22)25-14-10-11-15-26(25)30-28/h7-20H,1-6H3.
What are the key properties of 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole?
3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole has a molecular weight of 397.37 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole is sourced from PubChem (CID 174046615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).