19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

C58H35BN2O — CID 170670314

About 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (PubChem CID 170670314) has the molecular formula C58H35BN2O and a molecular weight of 786.74 g/mol. Its IUPAC name is 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene.

Molecular Properties

• Compound Name: 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• PubChem CID: 170670314
• Molecular Formula: C58H35BN2O
• Molecular Weight: 786.74 g/mol
• Exact Mass: 786.28
• IUPAC Name: 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• SMILES: c1ccc(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4ccccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc1
• InChI: InChI=1S/C58H35BN2O/c1-3-15-42(16-4-1)60-52-30-39-25-23-36-13-7-9-19-44(36)47(39)34-50(52)59-51-35-48-40(26-24-37-14-8-10-20-45(37)48)31-53(51)61(43-17-5-2-6-18-43)55-33-41(32-54(60)58(55)59)38-27-28-57-49(29-38)46-21-11-12-22-56(46)62-57/h1-35H
• InChIKey: BNAKYJVJZCENOD-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

The IUPAC name of 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (CID 170670314) is 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene.

What is the SMILES notation for 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

The canonical SMILES for 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is c1ccc(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4ccccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc1.

What is the InChIKey of 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

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

What are the key properties of 19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-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-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is sourced from PubChem (CID 170670314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).