4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene

C70H59BN2S — CID 174142253

About 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene

4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene (PubChem CID 174142253) has the molecular formula C70H59BN2S and a molecular weight of 971.14 g/mol. Its IUPAC name is 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene.

Molecular Properties

• Compound Name: 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene
• PubChem CID: 174142253
• Molecular Formula: C70H59BN2S
• Molecular Weight: 971.14 g/mol
• Exact Mass: 970.45
• IUPAC Name: 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene
• SMILES: CCC1(c2ccc3c(c2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2n3-c2cc3ccccc3c3c2B4N(c2ccc(-c4ccccc4)cc2)c2ccc4sc5cc6ccccc6cc5c4c2-3)CC2CCC(C2)C1
• InChI: InChI=1S/C70H59BN2S/c1-2-69(36-41-16-17-42(26-41)37-69)51-20-23-59-55(33-51)56-34-52(70-38-43-27-44(39-70)29-45(28-43)40-70)35-58-68(56)72(59)61-31-50-14-8-9-15-54(50)65-66-60(24-25-62-64(66)57-30-48-12-6-7-13-49(48)32-63(57)74-62)73(71(58)67(61)65)53-21-18-47(19-22-53)46-10-4-3-5-11-46/h3-15,18-25,30-35,41-45H,2,16-17,26-29,36-40H2,1H3
• InChIKey: BDAYHYOWUZHCGM-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.14
LogP ≤ 5	17.69
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 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene?

The IUPAC name of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene (CID 174142253) is 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene.

What is the SMILES notation for 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene?

The canonical SMILES for 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene is CCC1(c2ccc3c(c2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2n3-c2cc3ccccc3c3c2B4N(c2ccc(-c4ccccc4)cc2)c2ccc4sc5cc6ccccc6cc5c4c2-3)CC2CCC(C2)C1.

What is the InChIKey of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene?

The InChIKey is BDAYHYOWUZHCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59BN2S/c1-2-69(36-41-16-17-42(26-41)37-69)51-20-23-59-55(33-51)56-34-52(70-38-43-27-44(39-70)29-45(28-43)40-70)35-58-68(56)72(59)61-31-50-14-8-9-15-54(50)65-66-60(24-25-62-64(66)57-30-48-12-6-7-13-49(48)32-63(57)74-62)73(71(58)67(61)65)53-21-18-47(19-22-53)46-10-4-3-5-11-46/h3-15,18-25,30-35,41-45H,2,16-17,26-29,36-40H2,1H3.

What are the key properties of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene?

4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene has a molecular weight of 971.14 g/mol, XLogP of 17.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-40-(4-phenylphenyl)-35-thia-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.016,21.023,39.024,36.025,34.027,32.013,42]dotetraconta-2,4,6(42),7(12),8,10,14,16,18,20,22(41),23(39),24(36),25,27,29,31,33,37-nonadecaene is sourced from PubChem (CID 174142253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).