20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene

C50H27BN2O — CID 162480682

About 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene

20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene (PubChem CID 162480682) has the molecular formula C50H27BN2O and a molecular weight of 682.59 g/mol. Its IUPAC name is 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene.

Molecular Properties

• Compound Name: 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
• PubChem CID: 162480682
• Molecular Formula: C50H27BN2O
• Molecular Weight: 682.59 g/mol
• Exact Mass: 682.22
• IUPAC Name: 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
• SMILES: c1ccc2cc3c(cc2c1)c1cccc2c1n3-c1cc(-c3ccc4oc5ccccc5c4c3)cc3c1B2c1cccc2c4cc5ccccc5cc4n-3c12
• InChI: InChI=1S/C50H27BN2O/c1-3-11-30-24-42-37(21-28(30)9-1)35-14-7-16-40-49(35)52(42)44-26-33(32-19-20-47-39(23-32)34-13-5-6-18-46(34)54-47)27-45-48(44)51(40)41-17-8-15-36-38-22-29-10-2-4-12-31(29)25-43(38)53(45)50(36)41/h1-27H
• InChIKey: WTBOESNBNKVVPM-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.59
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

The IUPAC name of 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene (CID 162480682) is 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene.

What is the SMILES notation for 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

The canonical SMILES for 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene is c1ccc2cc3c(cc2c1)c1cccc2c1n3-c1cc(-c3ccc4oc5ccccc5c4c3)cc3c1B2c1cccc2c4cc5ccccc5cc4n-3c12.

What is the InChIKey of 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

The InChIKey is WTBOESNBNKVVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27BN2O/c1-3-11-30-24-42-37(21-28(30)9-1)35-14-7-16-40-49(35)52(42)44-26-33(32-19-20-47-39(23-32)34-13-5-6-18-46(34)54-47)27-45-48(44)51(40)41-17-8-15-36-38-22-29-10-2-4-12-31(29)25-43(38)53(45)50(36)41/h1-27H.

What are the key properties of 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene has a molecular weight of 682.59 g/mol, XLogP of 10.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene is sourced from PubChem (CID 162480682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).