5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C69H79BN2S — CID 176639462

About 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 176639462) has the molecular formula C69H79BN2S and a molecular weight of 979.28 g/mol. Its IUPAC name is 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 176639462
• Molecular Formula: C69H79BN2S
• Molecular Weight: 979.28 g/mol
• Exact Mass: 978.61
• IUPAC Name: 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C69H79BN2S/c1-64(2,3)46-24-19-43(20-25-46)60(44-21-26-47(27-22-44)65(4,5)6)45-23-37-55-56(39-45)71(52-33-28-48(29-34-52)66(7,8)9)57-41-51(69(16,17)18)42-58-61(57)70(55)63-62(54-40-50(68(13,14)15)32-38-59(54)73-63)72(58)53-35-30-49(31-36-53)67(10,11)12/h19-42,60H,1-18H3
• InChIKey: JJVSTUWZCRYRAN-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.28
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 176639462) is 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is JJVSTUWZCRYRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H79BN2S/c1-64(2,3)46-24-19-43(20-25-46)60(44-21-26-47(27-22-44)65(4,5)6)45-23-37-55-56(39-45)71(52-33-28-48(29-34-52)66(7,8)9)57-41-51(69(16,17)18)42-58-61(57)70(55)63-62(54-40-50(68(13,14)15)32-38-59(54)73-63)72(58)53-35-30-49(31-36-53)67(10,11)12/h19-42,60H,1-18H3.

What are the key properties of 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 979.28 g/mol, XLogP of 17.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 176639462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).