6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene

C68H63BN2S2 — CID 174130953

About 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene

6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene (PubChem CID 174130953) has the molecular formula C68H63BN2S2 and a molecular weight of 983.21 g/mol. Its IUPAC name is 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene
• PubChem CID: 174130953
• Molecular Formula: C68H63BN2S2
• Molecular Weight: 983.21 g/mol
• Exact Mass: 982.45
• IUPAC Name: 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cc(C56CCCC(CCC5)C6)cc5c6cc(C78CCCC(CCC7)C8)ccc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C68H63BN2S2/c1-66(2,3)46-25-27-56(50(34-46)44-19-5-4-6-20-44)70-58-39-62-61(72-59-23-9-10-24-60(59)73-62)38-55(58)69-63-52(33-45-21-7-8-22-49(45)65(63)70)54-37-48(68-31-13-17-43(41-68)18-14-32-68)36-53-51-35-47(26-28-57(51)71(69)64(53)54)67-29-11-15-42(40-67)16-12-30-67/h4-10,19-28,33-39,42-43H,11-18,29-32,40-41H2,1-3H3
• InChIKey: WMAFFWQEPHNCGW-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.21
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene?

The IUPAC name of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene (CID 174130953) is 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene.

What is the SMILES notation for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene?

The canonical SMILES for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cc(C56CCCC(CCC5)C6)cc5c6cc(C78CCCC(CCC7)C8)ccc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene?

The InChIKey is WMAFFWQEPHNCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H63BN2S2/c1-66(2,3)46-25-27-56(50(34-46)44-19-5-4-6-20-44)70-58-39-62-61(72-59-23-9-10-24-60(59)73-62)38-55(58)69-63-52(33-45-21-7-8-22-49(45)65(63)70)54-37-48(68-31-13-17-43(41-68)18-14-32-68)36-53-51-35-47(26-28-57(51)71(69)64(53)54)67-29-11-15-42(40-67)16-12-30-67/h4-10,19-28,33-39,42-43H,11-18,29-32,40-41H2,1-3H3.

What are the key properties of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene?

6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene has a molecular weight of 983.21 g/mol, XLogP of 18.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-27,34-dithia-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.016,21.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14,16,18,20,22(38),24,26(35),28,30,32,36-heptadecaene is sourced from PubChem (CID 174130953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).