bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane

C53H32BN3OS2 — CID 171430424

About bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane

bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane (PubChem CID 171430424) has the molecular formula C53H32BN3OS2 and a molecular weight of 801.81 g/mol. Its IUPAC name is bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane.

Molecular Properties

• Compound Name: bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane
• PubChem CID: 171430424
• Molecular Formula: C53H32BN3OS2
• Molecular Weight: 801.81 g/mol
• Exact Mass: 801.21
• IUPAC Name: bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane
• SMILES: c1ccc(-c2ccc3nc(-c4ccc(B(c5ccc(-c6nc7cc8ccccc8cc7s6)cc5)c5ccc(-c6nc7cc8ccccc8cc7s6)cc5)cc4)oc3c2)cc1
• InChI: InChI=1S/C53H32BN3OS2/c1-2-8-33(9-3-1)41-20-27-45-48(30-41)58-51(55-45)34-14-21-42(22-15-34)54(43-23-16-35(17-24-43)52-56-46-28-37-10-4-6-12-39(37)31-49(46)59-52)44-25-18-36(19-26-44)53-57-47-29-38-11-5-7-13-40(38)32-50(47)60-53/h1-32H
• InChIKey: VVECWZUQBPPFGN-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 51.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.81
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane?

The IUPAC name of bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane (CID 171430424) is bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane.

What is the SMILES notation for bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane?

The canonical SMILES for bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane is c1ccc(-c2ccc3nc(-c4ccc(B(c5ccc(-c6nc7cc8ccccc8cc7s6)cc5)c5ccc(-c6nc7cc8ccccc8cc7s6)cc5)cc4)oc3c2)cc1.

What is the InChIKey of bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane?

The InChIKey is VVECWZUQBPPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32BN3OS2/c1-2-8-33(9-3-1)41-20-27-45-48(30-41)58-51(55-45)34-14-21-42(22-15-34)54(43-23-16-35(17-24-43)52-56-46-28-37-10-4-6-12-39(37)31-49(46)59-52)44-25-18-36(19-26-44)53-57-47-29-38-11-5-7-13-40(38)32-50(47)60-53/h1-32H.

What are the key properties of bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane?

bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane has a molecular weight of 801.81 g/mol, XLogP of 12.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane is sourced from PubChem (CID 171430424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).