19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene

C62H35BN2O — CID 174324866

About 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene

19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene (PubChem CID 174324866) has the molecular formula C62H35BN2O and a molecular weight of 834.79 g/mol. Its IUPAC name is 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene.

Molecular Properties

• Compound Name: 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene
• PubChem CID: 174324866
• Molecular Formula: C62H35BN2O
• Molecular Weight: 834.79 g/mol
• Exact Mass: 834.28
• IUPAC Name: 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene
• SMILES: c1ccc(-c2c(-c3ccccc3)n3c4c(cccc24)B2c4c-3cccc4-n3c4cc(-c5cccc6c5oc5ccccc56)ccc4c4cc5c6ccccc6c6ccccc6c5c2c43)cc1
• InChI: InChI=1S/C62H35BN2O/c1-3-16-36(17-4-1)55-47-27-14-28-50-60(47)65(59(55)37-18-5-2-6-19-37)52-30-15-29-51-57(52)63(50)58-56-45-24-10-9-21-41(45)40-20-7-8-22-42(40)48(56)35-49-43-33-32-38(34-53(43)64(51)61(49)58)39-25-13-26-46-44-23-11-12-31-54(44)66-62(39)46/h1-35H
• InChIKey: DSXKDINRYXXZJL-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.79
LogP ≤ 5	14.23
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-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene?

The IUPAC name of 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene (CID 174324866) is 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene.

What is the SMILES notation for 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene?

The canonical SMILES for 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene is c1ccc(-c2c(-c3ccccc3)n3c4c(cccc24)B2c4c-3cccc4-n3c4cc(-c5cccc6c5oc5ccccc56)ccc4c4cc5c6ccccc6c6ccccc6c5c2c43)cc1.

What is the InChIKey of 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene?

The InChIKey is DSXKDINRYXXZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35BN2O/c1-3-16-36(17-4-1)55-47-27-14-28-50-60(47)65(59(55)37-18-5-2-6-19-37)52-30-15-29-51-57(52)63(50)58-56-45-24-10-9-21-41(45)40-20-7-8-22-42(40)48(56)35-49-43-33-32-38(34-53(43)64(51)61(49)58)39-25-13-26-46-44-23-11-12-31-54(44)66-62(39)46/h1-35H.

What are the key properties of 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene?

19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene has a molecular weight of 834.79 g/mol, XLogP of 14.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene is sourced from PubChem (CID 174324866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).