39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene

C62H32BN3 — CID 176826075

About 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene

39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene (PubChem CID 176826075) has the molecular formula C62H32BN3 and a molecular weight of 829.77 g/mol. Its IUPAC name is 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene.

Molecular Properties

• Compound Name: 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene
• PubChem CID: 176826075
• Molecular Formula: C62H32BN3
• Molecular Weight: 829.77 g/mol
• Exact Mass: 829.27
• IUPAC Name: 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene
• SMILES: c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1cc2c3c(c1)-n1c4cccc5c4c4c6c(cccc6cc(c41)B3c1cccc3c4ccccc4n-2c13)-c1ccccc1-5
• InChI: InChI=1S/C62H32BN3/c1-3-16-38-36(14-1)41-19-7-12-33-28-29-51-58(54(33)41)56-43(38)21-10-26-49(56)64(51)35-31-52-60-53(32-35)66-50-27-11-22-44-39-17-4-2-15-37(39)42-20-8-13-34-30-47(62(66)59(55(34)42)57(44)50)63(60)46-24-9-23-45-40-18-5-6-25-48(40)65(52)61(45)46/h1-32H
• InChIKey: BHVBBBSAHQSFEO-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.77
LogP ≤ 5	13.72
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 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene?

The IUPAC name of 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene (CID 176826075) is 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene.

What is the SMILES notation for 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene?

The canonical SMILES for 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene is c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1cc2c3c(c1)-n1c4cccc5c4c4c6c(cccc6cc(c41)B3c1cccc3c4ccccc4n-2c13)-c1ccccc1-5.

What is the InChIKey of 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene?

The InChIKey is BHVBBBSAHQSFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H32BN3/c1-3-16-38-36(14-1)41-19-7-12-33-28-29-51-58(54(33)41)56-43(38)21-10-26-49(56)64(51)35-31-52-60-53(32-35)66-50-27-11-22-44-39-17-4-2-15-37(39)42-20-8-13-34-30-47(62(66)59(55(34)42)57(44)50)63(60)46-24-9-23-45-40-18-5-6-25-48(40)65(52)61(45)46/h1-32H.

What are the key properties of 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene?

39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene has a molecular weight of 829.77 g/mol, XLogP of 13.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 39-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene is sourced from PubChem (CID 176826075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).