(4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine

C47H36BNO — CID 122213046

About (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine

(4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine (PubChem CID 122213046) has the molecular formula C47H36BNO and a molecular weight of 641.62 g/mol. Its IUPAC name is (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine.

Molecular Properties

• Compound Name: (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine
• PubChem CID: 122213046
• Molecular Formula: C47H36BNO
• Molecular Weight: 641.62 g/mol
• Exact Mass: 641.29
• IUPAC Name: (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine
• SMILES: c1ccc(B2ON(c3ccccc3)C(c3ccccc3)/C(c3ccccc3)=C(c3ccccc3)\C(c3ccccc3)=C/2c2ccccc2)cc1
• InChI: InChI=1S/C47H36BNO/c1-8-22-36(23-9-1)43-44(37-24-10-2-11-25-37)46(39-28-14-4-15-29-39)48(41-32-18-6-19-33-41)50-49(42-34-20-7-21-35-42)47(40-30-16-5-17-31-40)45(43)38-26-12-3-13-27-38/h1-35,47H/b45-43-,46-44-
• InChIKey: AALBVNNTNVQCJG-ZRNPZBRYSA-N
• XLogP: 10.84
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine?

The IUPAC name of (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine (CID 122213046) is (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine.

What is the SMILES notation for (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine?

The canonical SMILES for (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine is c1ccc(B2ON(c3ccccc3)C(c3ccccc3)/C(c3ccccc3)=C(c3ccccc3)\C(c3ccccc3)=C/2c2ccccc2)cc1.

What is the InChIKey of (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine?

The InChIKey is AALBVNNTNVQCJG-ZRNPZBRYSA-N. The full InChI is InChI=1S/C47H36BNO/c1-8-22-36(23-9-1)43-44(37-24-10-2-11-25-37)46(39-28-14-4-15-29-39)48(41-32-18-6-19-33-41)50-49(42-34-20-7-21-35-42)47(40-30-16-5-17-31-40)45(43)38-26-12-3-13-27-38/h1-35,47H/b45-43-,46-44-.

What are the key properties of (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine?

(4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine has a molecular weight of 641.62 g/mol, XLogP of 10.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6E)-2,3,4,5,6,7,8-heptakis-phenyl-3H-1,2,8-oxazaborocine is sourced from PubChem (CID 122213046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).