2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole

C53H32BN3O — CID 169072911

About 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole

2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole (PubChem CID 169072911) has the molecular formula C53H32BN3O and a molecular weight of 737.67 g/mol. Its IUPAC name is 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole
• PubChem CID: 169072911
• Molecular Formula: C53H32BN3O
• Molecular Weight: 737.67 g/mol
• Exact Mass: 737.26
• IUPAC Name: 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole
• SMILES: c1ccc(N2c3cc(-c4nc5ccccc5o4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccccc2)cc1
• InChI: InChI=1S/C53H32BN3O/c1-3-17-40(18-4-1)56-47-31-39(53-55-46-21-11-12-22-49(46)58-53)32-48-50(47)54(44-25-23-37-27-33-13-7-9-15-35(33)29-42(37)51(44)56)45-26-24-38-28-34-14-8-10-16-36(34)30-43(38)52(45)57(48)41-19-5-2-6-20-41/h1-32H
• InChIKey: ZMPDLUUTVLABFG-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.67
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole?

The IUPAC name of 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole (CID 169072911) is 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole.

What is the SMILES notation for 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole?

The canonical SMILES for 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole is c1ccc(N2c3cc(-c4nc5ccccc5o4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccccc2)cc1.

What is the InChIKey of 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole?

The InChIKey is ZMPDLUUTVLABFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32BN3O/c1-3-17-40(18-4-1)56-47-31-39(53-55-46-21-11-12-22-49(46)58-53)32-48-50(47)54(44-25-23-37-27-33-13-7-9-15-35(33)29-42(37)51(44)56)45-26-24-38-28-34-14-8-10-16-36(34)30-43(38)52(45)57(48)41-19-5-2-6-20-41/h1-32H.

What are the key properties of 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole?

2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole has a molecular weight of 737.67 g/mol, XLogP of 12.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole is sourced from PubChem (CID 169072911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).