6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene

C74H65BN2S — CID 174133616

About 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene

6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene (PubChem CID 174133616) has the molecular formula C74H65BN2S and a molecular weight of 1025.23 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene
• PubChem CID: 174133616
• Molecular Formula: C74H65BN2S
• Molecular Weight: 1025.23 g/mol
• Exact Mass: 1024.50
• IUPAC Name: 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc4c(sc5cc6ccccc6cc54)c3B3c4c(cc5ccccc5c42)-c2cc(C45CC6CC(CC(C6)C4)C5)cc4c5cc(C67CC8CC(CC(C8)C6)C7)ccc5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C74H65BN2S/c1-72(2,3)52-17-20-63(57(32-52)48-11-5-4-6-12-48)76-65-22-19-56-59-29-49-13-7-8-14-50(49)31-66(59)78-71(56)68(65)75-67-60(30-51-15-9-10-16-55(51)70(67)76)62-35-54(74-39-45-26-46(40-74)28-47(27-45)41-74)34-61-58-33-53(18-21-64(58)77(75)69(61)62)73-36-42-23-43(37-73)25-44(24-42)38-73/h4-22,29-35,42-47H,23-28,36-41H2,1-3H3
• InChIKey: WGMQBPGEITYOTG-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.23
LogP ≤ 5	18.79
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 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene?

The IUPAC name of 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene (CID 174133616) is 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene.

What is the SMILES notation for 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene?

The canonical SMILES for 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene is CC(C)(C)c1ccc(N2c3ccc4c(sc5cc6ccccc6cc54)c3B3c4c(cc5ccccc5c42)-c2cc(C45CC6CC(CC(C6)C4)C5)cc4c5cc(C67CC8CC(CC(C8)C6)C7)ccc5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene?

The InChIKey is WGMQBPGEITYOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H65BN2S/c1-72(2,3)52-17-20-63(57(32-52)48-11-5-4-6-12-48)76-65-22-19-56-59-29-49-13-7-8-14-50(49)31-66(59)78-71(56)68(65)75-67-60(30-51-15-9-10-16-55(51)70(67)76)62-35-54(74-39-45-26-46(40-74)28-47(27-45)41-74)34-61-58-33-53(18-21-64(58)77(75)69(61)62)73-36-42-23-43(37-73)25-44(24-42)38-73/h4-22,29-35,42-47H,23-28,36-41H2,1-3H3.

What are the key properties of 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene?

6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene has a molecular weight of 1025.23 g/mol, XLogP of 18.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene is sourced from PubChem (CID 174133616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).