6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene

C70H63BN2S — CID 174133608

About 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene

6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene (PubChem CID 174133608) has the molecular formula C70H63BN2S and a molecular weight of 975.17 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene
• PubChem CID: 174133608
• Molecular Formula: C70H63BN2S
• Molecular Weight: 975.17 g/mol
• Exact Mass: 974.48
• IUPAC Name: 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc(C78CC9CC(CC(C9)C7)C8)ccc6n3c25)sc2ccccc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C70H63BN2S/c1-68(2,3)48-17-19-60(53(28-48)46-11-5-4-6-12-46)72-62-32-55-52-15-9-10-16-63(52)74-64(55)33-59(62)71-65-56(27-47-13-7-8-14-51(47)67(65)72)58-31-50(70-37-43-24-44(38-70)26-45(25-43)39-70)30-57-54-29-49(18-20-61(54)73(71)66(57)58)69-34-40-21-41(35-69)23-42(22-40)36-69/h4-20,27-33,40-45H,21-26,34-39H2,1-3H3
• InChIKey: GBKACQYSCFOFQH-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.17
LogP ≤ 5	17.63
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)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene?

The IUPAC name of 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene (CID 174133608) is 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene.

What is the SMILES notation for 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene?

The canonical SMILES for 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc(C78CC9CC(CC(C9)C7)C8)ccc6n3c25)sc2ccccc24)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene?

The InChIKey is GBKACQYSCFOFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63BN2S/c1-68(2,3)48-17-19-60(53(28-48)46-11-5-4-6-12-46)72-62-32-55-52-15-9-10-16-63(52)74-64(55)33-59(62)71-65-56(27-47-13-7-8-14-51(47)67(65)72)58-31-50(70-37-43-24-44(38-70)26-45(25-43)39-70)30-57-54-29-49(18-20-61(54)73(71)66(57)58)69-34-40-21-41(35-69)23-42(22-40)36-69/h4-20,27-33,40-45H,21-26,34-39H2,1-3H3.

What are the key properties of 6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene?

6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene has a molecular weight of 975.17 g/mol, XLogP of 17.63, 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)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene is sourced from PubChem (CID 174133608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).