25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene

C107H62B3N7O2S — CID 162236597

About 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene

25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene (PubChem CID 162236597) has the molecular formula C107H62B3N7O2S and a molecular weight of 1542.22 g/mol. Its IUPAC name is 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene
• PubChem CID: 162236597
• Molecular Formula: C107H62B3N7O2S
• Molecular Weight: 1542.22 g/mol
• Exact Mass: 1541.50
• IUPAC Name: 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene
• SMILES: c1ccc2c(c1)B1N(c3ccccc3-2)c2cc(-c3ccc4oc5ccccc5c4c3)cc3c4ccccc4n1c23.c1ccc2c(c1)B1N(c3ccccc3-2)c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4ccccc4n1c23.c1cnc2c(c1)B1N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3-2)c2cccc3c4ccccc4n1c23
• InChI: InChI=1S/C36H21BN2O.C36H21BN2S.C35H20BN3O/c2*1-5-13-30-24(9-1)25-10-2-6-14-31(25)38-33-21-23(20-29-26-11-3-7-15-32(26)39(36(29)33)37(30)38)22-17-18-35-28(19-22)27-12-4-8-16-34(27)40-35;1-3-11-29-23(7-1)25-9-5-12-31-35(25)39(29)36-28-10-6-18-37-34(28)27-20-21(14-16-30(27)38(31)36)22-15-17-33-26(19-22)24-8-2-4-13-32(24)40-33/h2*1-21H;1-20H
• InChIKey: ZWDIUJWMDINQGW-UHFFFAOYSA-N
• XLogP: 26.07
• TPSA: 63.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1542.22
LogP ≤ 5	26.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene?

The IUPAC name of 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene (CID 162236597) is 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene.

What is the SMILES notation for 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene?

The canonical SMILES for 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene is c1ccc2c(c1)B1N(c3ccccc3-2)c2cc(-c3ccc4oc5ccccc5c4c3)cc3c4ccccc4n1c23.c1ccc2c(c1)B1N(c3ccccc3-2)c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4ccccc4n1c23.c1cnc2c(c1)B1N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3-2)c2cccc3c4ccccc4n1c23.

What is the InChIKey of 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene?

The InChIKey is ZWDIUJWMDINQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BN2O.C36H21BN2S.C35H20BN3O/c2*1-5-13-30-24(9-1)25-10-2-6-14-31(25)38-33-21-23(20-29-26-11-3-7-15-32(26)39(36(29)33)37(30)38)22-17-18-35-28(19-22)27-12-4-8-16-34(27)40-35;1-3-11-29-23(7-1)25-9-5-12-31-35(25)39(29)36-28-10-6-18-37-34(28)27-20-21(14-16-30(27)38(31)36)22-15-17-33-26(19-22)24-8-2-4-13-32(24)40-33/h2*1-21H;1-20H.

What are the key properties of 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene?

25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene has a molecular weight of 1542.22 g/mol, XLogP of 26.07, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene is sourced from PubChem (CID 162236597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).