4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene

C72H51BN4S — CID 177279214

About 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene

4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene (PubChem CID 177279214) has the molecular formula C72H51BN4S and a molecular weight of 1015.11 g/mol. Its IUPAC name is 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene.

Molecular Properties

• Compound Name: 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene
• PubChem CID: 177279214
• Molecular Formula: C72H51BN4S
• Molecular Weight: 1015.11 g/mol
• Exact Mass: 1014.39
• IUPAC Name: 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)cc4c3B(c3sc5cc(C(C)(C)C)ccc5c32)c2cccc3c5c(ccc6c7cccc8c9ccccc9n(c87)c65)n-4c23)cc1
• InChI: InChI=1S/C72H51BN4S/c1-71(2,3)43-26-29-45(30-27-43)74-60-38-46(75-59-36-42-17-8-7-16-41(42)35-55(59)52-31-25-40-15-9-10-18-47(40)65(52)75)39-61-64(60)73(70-69(74)53-32-28-44(72(4,5)6)37-62(53)78-70)56-23-14-22-54-63-58(76(61)67(54)56)34-33-51-50-21-13-20-49-48-19-11-12-24-57(48)77(66(49)50)68(51)63/h7-39H,1-6H3
• InChIKey: COSBBMBAXOLOMF-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 17.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.11
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene?

The IUPAC name of 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene (CID 177279214) is 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene.

What is the SMILES notation for 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene?

The canonical SMILES for 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene is CC(C)(C)c1ccc(N2c3cc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)cc4c3B(c3sc5cc(C(C)(C)C)ccc5c32)c2cccc3c5c(ccc6c7cccc8c9ccccc9n(c87)c65)n-4c23)cc1.

What is the InChIKey of 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene?

The InChIKey is COSBBMBAXOLOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H51BN4S/c1-71(2,3)43-26-29-45(30-27-43)74-60-38-46(75-59-36-42-17-8-7-16-41(42)35-55(59)52-31-25-40-15-9-10-18-47(40)65(52)75)39-61-64(60)73(70-69(74)53-32-28-44(72(4,5)6)37-62(53)78-70)56-23-14-22-54-63-58(76(61)67(54)56)34-33-51-50-21-13-20-49-48-19-11-12-24-57(48)77(66(49)50)68(51)63/h7-39H,1-6H3.

What are the key properties of 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene?

4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene has a molecular weight of 1015.11 g/mol, XLogP of 17.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-12-tert-butyl-7-(4-tert-butylphenyl)-15-thia-1,7,25-triaza-17-boradodecacyclo[20.18.1.12,6.125,32.08,16.09,14.018,41.023,40.024,37.026,31.017,43.036,42]tritetraconta-2(43),3,5,8(16),9(14),10,12,18(41),19,21,23(40),24(37),26,28,30,32(42),33,35,38-nonadecaene is sourced from PubChem (CID 177279214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).