6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene

C74H65BN2S — CID 174133615

About 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene

6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene (PubChem CID 174133615) 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)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene
• PubChem CID: 174133615
• 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)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3ccc5sc6cc7ccccc7cc6c5c32)n2c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C56CC7CC(CC(C7)C5)C6)cc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C74H65BN2S/c1-72(2,3)52-17-20-62(56(32-52)48-11-5-4-6-12-48)76-64-30-51-15-9-10-16-55(51)67-60-35-54(74-39-45-26-46(40-74)28-47(27-45)41-74)34-58-57-33-53(73-36-42-23-43(37-73)25-44(24-42)38-73)18-21-63(57)77(70(58)60)75(69(64)67)61-19-22-65-68(71(61)76)59-29-49-13-7-8-14-50(49)31-66(59)78-65/h4-22,29-35,42-47H,23-28,36-41H2,1-3H3
• InChIKey: CVIHFOMOMKNOOB-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)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene?

The IUPAC name of 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene (CID 174133615) is 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene.

What is the SMILES notation for 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene?

The canonical SMILES for 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene is CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3ccc5sc6cc7ccccc7cc6c5c32)n2c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C56CC7CC(CC(C7)C5)C6)cc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene?

The InChIKey is CVIHFOMOMKNOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H65BN2S/c1-72(2,3)52-17-20-62(56(32-52)48-11-5-4-6-12-48)76-64-30-51-15-9-10-16-55(51)67-60-35-54(74-39-45-26-46(40-74)28-47(27-45)41-74)34-58-57-33-53(73-36-42-23-43(37-73)25-44(24-42)38-73)18-21-63(57)77(70(58)60)75(69(64)67)61-19-22-65-68(71(61)76)59-29-49-13-7-8-14-50(49)31-66(59)78-65/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)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene?

6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-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)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene is sourced from PubChem (CID 174133615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).