1,2,4,5-tetraphenylazaborinine

C28H22BN — CID 67424777

IUPAC1,2,4,5-tetraphenylazaborinine
SMILESC1=C(c2ccccc2)C(c2ccccc2)=CN(c2ccccc2)B1c1ccccc1
InChIInChI=1S/C28H22BN/c1-5-13-23(14-6-1)27-21-29(25-17-9-3-10-18-25)30(26-19-11-4-12-20-26)22-28(27)24-15-7-2-8-16-24/h1-22H
InChIKeyUXKBKCUMSNVRMH-UHFFFAOYSA-N
MW383.30 g/mol
LogP6.07
Rot. Bonds4

About 1,2,4,5-tetraphenylazaborinine

1,2,4,5-tetraphenylazaborinine (PubChem CID 67424777) has the molecular formula C28H22BN and a molecular weight of 383.30 g/mol. Its IUPAC name is 1,2,4,5-tetraphenylazaborinine.

Molecular Properties

Compound Name1,2,4,5-tetraphenylazaborinine
PubChem CID67424777
Molecular FormulaC28H22BN
Molecular Weight383.30 g/mol
Exact Mass383.18
IUPAC Name1,2,4,5-tetraphenylazaborinine
SMILESC1=C(c2ccccc2)C(c2ccccc2)=CN(c2ccccc2)B1c1ccccc1
InChIInChI=1S/C28H22BN/c1-5-13-23(14-6-1)27-21-29(25-17-9-3-10-18-25)30(26-19-11-4-12-20-26)22-28(27)24-15-7-2-8-16-24/h1-22H
InChIKeyUXKBKCUMSNVRMH-UHFFFAOYSA-N
XLogP6.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.30
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2,4,5-tetraphenylazaborinine?
The IUPAC name of 1,2,4,5-tetraphenylazaborinine (CID 67424777) is 1,2,4,5-tetraphenylazaborinine.
What is the SMILES notation for 1,2,4,5-tetraphenylazaborinine?
The canonical SMILES for 1,2,4,5-tetraphenylazaborinine is C1=C(c2ccccc2)C(c2ccccc2)=CN(c2ccccc2)B1c1ccccc1.
What is the InChIKey of 1,2,4,5-tetraphenylazaborinine?
The InChIKey is UXKBKCUMSNVRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BN/c1-5-13-23(14-6-1)27-21-29(25-17-9-3-10-18-25)30(26-19-11-4-12-20-26)22-28(27)24-15-7-2-8-16-24/h1-22H.
What are the key properties of 1,2,4,5-tetraphenylazaborinine?
1,2,4,5-tetraphenylazaborinine has a molecular weight of 383.30 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetraphenylazaborinine is sourced from PubChem (CID 67424777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).