23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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

C70H59BN2S2 — CID 174142200

About 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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

23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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 174142200) has the molecular formula C70H59BN2S2 and a molecular weight of 1003.20 g/mol. Its IUPAC name is 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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: 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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: 174142200
• Molecular Formula: C70H59BN2S2
• Molecular Weight: 1003.20 g/mol
• Exact Mass: 1002.42
• IUPAC Name: 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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(C56CC7CC8CC7(C5)C8C6)cc5c6cc(C78CC9CC%10CC(C7)C%109C8)ccc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C70H59BN2S2/c1-66(2,3)41-17-19-56(49(25-41)38-11-5-4-6-12-38)72-58-30-62-61(74-59-15-9-10-16-60(59)75-62)29-55(58)71-63-51(22-39-13-7-8-14-48(39)65(63)72)53-28-43(68-32-45-21-40-31-69(45,36-68)54(40)35-68)27-52-50-26-42(18-20-57(50)73(71)64(52)53)67-33-46-23-44-24-47(34-67)70(44,46)37-67/h4-20,22,25-30,40,44-47,54H,21,23-24,31-37H2,1-3H3
• InChIKey: SYADMEFNJQRVJW-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.20
LogP ≤ 5	17.10
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 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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 174142200) is 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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(C56CC7CC8CC7(C5)C8C6)cc5c6cc(C78CC9CC%10CC(C7)C%109C8)ccc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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 SYADMEFNJQRVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59BN2S2/c1-66(2,3)41-17-19-56(49(25-41)38-11-5-4-6-12-38)72-58-30-62-61(74-59-15-9-10-16-60(59)75-62)29-55(58)71-63-51(22-39-13-7-8-14-48(39)65(63)72)53-28-43(68-32-45-21-40-31-69(45,36-68)54(40)35-68)27-52-50-26-42(18-20-57(50)73(71)64(52)53)67-33-46-23-44-24-47(34-67)70(44,46)37-67/h4-20,22,25-30,40,44-47,54H,21,23-24,31-37H2,1-3H3.

What are the key properties of 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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?

23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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 1003.20 g/mol, XLogP of 17.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butyl-2-phenylphenyl)-6-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-11-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-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 174142200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).