5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene

C59H71BN2S — CID 167384790

About 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene

5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene (PubChem CID 167384790) has the molecular formula C59H71BN2S and a molecular weight of 851.11 g/mol. Its IUPAC name is 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene.

Molecular Properties

• Compound Name: 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene
• PubChem CID: 167384790
• Molecular Formula: C59H71BN2S
• Molecular Weight: 851.11 g/mol
• Exact Mass: 850.54
• IUPAC Name: 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1ccc(C(C)(C)C)cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C59H71BN2S/c1-36-29-47-50-48(30-36)62(45-26-24-38(54(2,3)4)34-43(45)37-21-19-18-20-22-37)51-49-52(59(16,17)28-27-58(49,14)15)63-53(51)60(50)44-25-23-39(55(5,6)7)35-46(44)61(47)42-32-40(56(8,9)10)31-41(33-42)57(11,12)13/h18-26,29-35H,27-28H2,1-17H3
• InChIKey: VBLWZKLFEYRSGV-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.11
LogP ≤ 5	15.35
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 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene?

The IUPAC name of 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene (CID 167384790) is 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene.

What is the SMILES notation for 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene?

The canonical SMILES for 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1ccc(C(C)(C)C)cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene?

The InChIKey is VBLWZKLFEYRSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71BN2S/c1-36-29-47-50-48(30-36)62(45-26-24-38(54(2,3)4)34-43(45)37-21-19-18-20-22-37)51-49-52(59(16,17)28-27-58(49,14)15)63-53(51)60(50)44-25-23-39(55(5,6)7)35-46(44)61(47)42-32-40(56(8,9)10)31-41(33-42)57(11,12)13/h18-26,29-35H,27-28H2,1-17H3.

What are the key properties of 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene?

5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene has a molecular weight of 851.11 g/mol, XLogP of 15.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene is sourced from PubChem (CID 167384790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).