19-dibenzofuran-3-yl-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-heptadecaene

C58H35BN2O — CID 170670559

About 19-dibenzofuran-3-yl-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-heptadecaene

19-dibenzofuran-3-yl-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-heptadecaene (PubChem CID 170670559) has the molecular formula C58H35BN2O and a molecular weight of 786.74 g/mol. Its IUPAC name is 19-dibenzofuran-3-yl-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-heptadecaene.

Molecular Properties

• Compound Name: 19-dibenzofuran-3-yl-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-heptadecaene
• PubChem CID: 170670559
• Molecular Formula: C58H35BN2O
• Molecular Weight: 786.74 g/mol
• Exact Mass: 786.28
• IUPAC Name: 19-dibenzofuran-3-yl-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-heptadecaene
• SMILES: c1ccc(N2c3cc(-c4ccc5c(c4)oc4ccccc45)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccccc2)cc1
• InChI: InChI=1S/C58H35BN2O/c1-3-17-44(18-4-1)60-52-33-43(40-23-26-47-46-21-11-12-22-54(46)62-55(47)35-40)34-53-56(52)59(50-27-24-41-29-36-13-7-9-15-38(36)31-48(41)57(50)60)51-28-25-42-30-37-14-8-10-16-39(37)32-49(42)58(51)61(53)45-19-5-2-6-20-45/h1-35H
• InChIKey: PECIZDNTPROZHM-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.74
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 19-dibenzofuran-3-yl-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-heptadecaene?

The IUPAC name of 19-dibenzofuran-3-yl-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-heptadecaene (CID 170670559) is 19-dibenzofuran-3-yl-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-heptadecaene.

What is the SMILES notation for 19-dibenzofuran-3-yl-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-heptadecaene?

The canonical SMILES for 19-dibenzofuran-3-yl-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-heptadecaene is c1ccc(N2c3cc(-c4ccc5c(c4)oc4ccccc45)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccccc2)cc1.

What is the InChIKey of 19-dibenzofuran-3-yl-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-heptadecaene?

The InChIKey is PECIZDNTPROZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35BN2O/c1-3-17-44(18-4-1)60-52-33-43(40-23-26-47-46-21-11-12-22-54(46)62-55(47)35-40)34-53-56(52)59(50-27-24-41-29-36-13-7-9-15-38(36)31-48(41)57(50)60)51-28-25-42-30-37-14-8-10-16-39(37)32-49(42)58(51)61(53)45-19-5-2-6-20-45/h1-35H.

What are the key properties of 19-dibenzofuran-3-yl-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-heptadecaene?

19-dibenzofuran-3-yl-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-heptadecaene has a molecular weight of 786.74 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-dibenzofuran-3-yl-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-heptadecaene is sourced from PubChem (CID 170670559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).