1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene

C152H92B4N4 — CID 158070837

About 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene

1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene (PubChem CID 158070837) has the molecular formula C152H92B4N4 and a molecular weight of 2017.68 g/mol. Its IUPAC name is 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene.

Molecular Properties

• Compound Name: 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene
• PubChem CID: 158070837
• Molecular Formula: C152H92B4N4
• Molecular Weight: 2017.68 g/mol
• Exact Mass: 2016.77
• IUPAC Name: 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene
• SMILES: c1ccc2c(c1)B1c3ccc4ccccc4c3-c3c(ccc4ccccc34)N1c1cc3ccccc3cc1-2.c1ccc2c(c1)B1c3ccc4ccccc4c3-c3cc4ccccc4cc3N1c1cc3ccccc3cc1-2.c1ccc2cc3c(cc2c1)B1c2cc4ccccc4cc2-c2cc4ccccc4cc2N1c1cc2ccccc2cc1-3.c1ccc2cc3c(cc2c1)B1c2ccc4ccccc4c2-c2cc4ccccc4cc2N1c1cc2ccccc2cc1-3
• InChI: InChI=1S/2C40H24BN.2C36H22BN/c1-5-13-29-21-37-33(17-25(29)9-1)35-19-27-11-3-7-15-31(27)23-39(35)42-40-24-32-16-8-4-12-28(32)20-36(40)34-18-26-10-2-6-14-30(26)22-38(34)41(37)42;1-4-13-29-22-37-33(19-26(29)10-1)34-20-27-11-2-5-14-30(27)23-38(34)42-39-24-31-15-6-3-12-28(31)21-35(39)40-32-16-8-7-9-25(32)17-18-36(40)41(37)42;1-3-12-26-21-34-30(19-24(26)10-1)29-15-7-8-16-32(29)37-33-18-17-23-9-5-6-14-28(23)36(33)31-20-25-11-2-4-13-27(25)22-35(31)38(34)37;1-2-12-26-22-34-30(21-25(26)11-1)29-15-7-8-16-31(29)37-32-19-17-23-9-3-5-13-27(23)35(32)36-28-14-6-4-10-24(28)18-20-33(36)38(34)37/h2*1-24H;2*1-22H
• InChIKey: FLUMCJMSIDBXQN-UHFFFAOYSA-N
• XLogP: 34.51
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2017.68
LogP ≤ 5	34.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene?

The IUPAC name of 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene (CID 158070837) is 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene.

What is the SMILES notation for 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene?

The canonical SMILES for 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene is c1ccc2c(c1)B1c3ccc4ccccc4c3-c3c(ccc4ccccc34)N1c1cc3ccccc3cc1-2.c1ccc2c(c1)B1c3ccc4ccccc4c3-c3cc4ccccc4cc3N1c1cc3ccccc3cc1-2.c1ccc2cc3c(cc2c1)B1c2cc4ccccc4cc2-c2cc4ccccc4cc2N1c1cc2ccccc2cc1-3.c1ccc2cc3c(cc2c1)B1c2ccc4ccccc4c2-c2cc4ccccc4cc2N1c1cc2ccccc2cc1-3.

What is the InChIKey of 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene?

The InChIKey is FLUMCJMSIDBXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H24BN.2C36H22BN/c1-5-13-29-21-37-33(17-25(29)9-1)35-19-27-11-3-7-15-31(27)23-39(35)42-40-24-32-16-8-4-12-28(32)20-36(40)34-18-26-10-2-6-14-30(26)22-38(34)41(37)42;1-4-13-29-22-37-33(19-26(29)10-1)34-20-27-11-2-5-14-30(27)23-38(34)42-39-24-31-15-6-3-12-28(31)21-35(39)40-32-16-8-7-9-25(32)17-18-36(40)41(37)42;1-3-12-26-21-34-30(19-24(26)10-1)29-15-7-8-16-32(29)37-33-18-17-23-9-5-6-14-28(23)36(33)31-20-25-11-2-4-13-27(25)22-35(31)38(34)37;1-2-12-26-22-34-30(21-25(26)11-1)29-15-7-8-16-31(29)37-32-19-17-23-9-3-5-13-27(23)35(32)36-28-14-6-4-10-24(28)18-20-33(36)38(34)37/h2*1-24H;2*1-22H.

What are the key properties of 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene?

1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene has a molecular weight of 2017.68 g/mol, XLogP of 34.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene is sourced from PubChem (CID 158070837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).