4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene

C68H83BN2S — CID 176862809

About 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene

4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene (PubChem CID 176862809) has the molecular formula C68H83BN2S and a molecular weight of 971.30 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene
• PubChem CID: 176862809
• Molecular Formula: C68H83BN2S
• Molecular Weight: 971.30 g/mol
• Exact Mass: 970.64
• IUPAC Name: 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C4CCCCC4)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C68H83BN2S/c1-63(2,3)45-24-29-51(30-25-45)70-57-36-43(42-22-20-19-21-23-42)37-58-60(57)69(62-61(70)53-40-47(65(7,8)9)28-33-59(53)72-62)54-41-48(66(10,11)12)27-32-56(54)71(58)55-31-26-46(64(4,5)6)39-52(55)44-34-49(67(13,14)15)38-50(35-44)68(16,17)18/h24-42H,19-23H2,1-18H3
• InChIKey: KTYUJQIADROFQN-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.30
LogP ≤ 5	18.48
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 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene?

The IUPAC name of 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene (CID 176862809) is 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene.

What is the SMILES notation for 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene?

The canonical SMILES for 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene is CC(C)(C)c1ccc(N2c3cc(C4CCCCC4)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene?

The InChIKey is KTYUJQIADROFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H83BN2S/c1-63(2,3)45-24-29-51(30-25-45)70-57-36-43(42-22-20-19-21-23-42)37-58-60(57)69(62-61(70)53-40-47(65(7,8)9)28-33-59(53)72-62)54-41-48(66(10,11)12)27-32-56(54)71(58)55-31-26-46(64(4,5)6)39-52(55)44-34-49(67(13,14)15)38-50(35-44)68(16,17)18/h24-42H,19-23H2,1-18H3.

What are the key properties of 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene?

4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene has a molecular weight of 971.30 g/mol, XLogP of 18.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-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),17,19-decaene is sourced from PubChem (CID 176862809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).