1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene

C76H46B3N3 — CID 159333125

About 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene

1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene (PubChem CID 159333125) has the molecular formula C76H46B3N3 and a molecular weight of 1033.66 g/mol. Its IUPAC name is 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene.

Molecular Properties

• Compound Name: 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene
• PubChem CID: 159333125
• Molecular Formula: C76H46B3N3
• Molecular Weight: 1033.66 g/mol
• Exact Mass: 1033.40
• IUPAC Name: 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene
• SMILES: c1ccc2c(c1)B1c3cccc4c3-c3c(cccc3N1c1ccccc1-2)B1c2ccccc2-c2ccccc2N14.c1ccc2cc3c(cc2c1)-c1c(ccc2ccccc12)B1c2ccc4ccccc4c2-c2c(ccc4ccccc24)N13
• InChI: InChI=1S/C40H24BN.C36H22B2N2/c1-2-13-29-24-37-33(23-28(29)12-1)38-30-14-6-3-9-25(30)17-20-34(38)41-35-21-18-26-10-4-7-15-31(26)39(35)40-32-16-8-5-11-27(32)19-22-36(40)42(37)41;1-5-15-27-23(11-1)25-13-3-7-19-31(25)39-33-21-10-18-30-36(33)35-29(37(27)39)17-9-22-34(35)40-32-20-8-4-14-26(32)24-12-2-6-16-28(24)38(30)40/h1-24H;1-22H
• InChIKey: LFEXZIIOOKIRPY-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.66
LogP ≤ 5	15.03
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 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene?

The IUPAC name of 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene (CID 159333125) is 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene.

What is the SMILES notation for 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene?

The canonical SMILES for 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene is c1ccc2c(c1)B1c3cccc4c3-c3c(cccc3N1c1ccccc1-2)B1c2ccccc2-c2ccccc2N14.c1ccc2cc3c(cc2c1)-c1c(ccc2ccccc12)B1c2ccc4ccccc4c2-c2c(ccc4ccccc24)N13.

What is the InChIKey of 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene?

The InChIKey is LFEXZIIOOKIRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24BN.C36H22B2N2/c1-2-13-29-24-37-33(23-28(29)12-1)38-30-14-6-3-9-25(30)17-20-34(38)41-35-21-18-26-10-4-7-15-31(26)39(35)40-32-16-8-5-11-27(32)19-22-36(40)42(37)41;1-5-15-27-23(11-1)25-13-3-7-19-31(25)39-33-21-10-18-30-36(33)35-29(37(27)39)17-9-22-34(35)40-32-20-8-4-14-26(32)24-12-2-6-16-28(24)38(30)40/h1-24H;1-22H.

What are the key properties of 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene?

1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene has a molecular weight of 1033.66 g/mol, XLogP of 15.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene is sourced from PubChem (CID 159333125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).