21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene

C70H74BN3S — CID 168794639

About 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene

21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene (PubChem CID 168794639) has the molecular formula C70H74BN3S and a molecular weight of 1000.26 g/mol. Its IUPAC name is 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene.

Molecular Properties

• Compound Name: 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene
• PubChem CID: 168794639
• Molecular Formula: C70H74BN3S
• Molecular Weight: 1000.26 g/mol
• Exact Mass: 999.57
• IUPAC Name: 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(C2C5CC6CC(C5)CC2C6)cc4N(c2ccc(C(C)(C)C)cc2)c2c3n(-c3ccc(C(C)(C)C)cc3)c3ccc4c5ccccc5sc4c23)cc1
• InChI: InChI=1S/C70H74BN3S/c1-67(2,3)46-17-24-50(25-18-46)72-56-31-23-49(70(10,11)12)40-55(56)71-63-58(72)38-45(61-43-34-41-33-42(36-43)37-44(61)35-41)39-59(63)73(51-26-19-47(20-27-51)68(4,5)6)64-62-57(32-30-54-53-15-13-14-16-60(53)75-65(54)62)74(66(64)71)52-28-21-48(22-29-52)69(7,8)9/h13-32,38-44,61H,33-37H2,1-12H3
• InChIKey: VFBSOFUOYCVSLF-UHFFFAOYSA-N
• XLogP: 17.81
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.26
LogP ≤ 5	17.81
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 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene?

The IUPAC name of 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene (CID 168794639) is 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene.

What is the SMILES notation for 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene?

The canonical SMILES for 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(C2C5CC6CC(C5)CC2C6)cc4N(c2ccc(C(C)(C)C)cc2)c2c3n(-c3ccc(C(C)(C)C)cc3)c3ccc4c5ccccc5sc4c23)cc1.

What is the InChIKey of 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene?

The InChIKey is VFBSOFUOYCVSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74BN3S/c1-67(2,3)46-17-24-50(25-18-46)72-56-31-23-49(70(10,11)12)40-55(56)71-63-58(72)38-45(61-43-34-41-33-42(36-43)37-44(61)35-41)39-59(63)73(51-26-19-47(20-27-51)68(4,5)6)64-62-57(32-30-54-53-15-13-14-16-60(53)75-65(54)62)74(66(64)71)52-28-21-48(22-29-52)69(7,8)9/h13-32,38-44,61H,33-37H2,1-12H3.

What are the key properties of 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene?

21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene has a molecular weight of 1000.26 g/mol, XLogP of 17.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(2-adamantyl)-28-tert-butyl-3,18,24-tris(4-tert-butylphenyl)-14-thia-3,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.04,16.07,15.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,7(15),8,10,12,19,21,23(31),25(30),26,28-tridecaene is sourced from PubChem (CID 168794639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).