4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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

C54H57BN2S — CID 170654115

About 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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

4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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 170654115) has the molecular formula C54H57BN2S and a molecular weight of 776.94 g/mol. Its IUPAC name is 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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: 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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: 170654115
• Molecular Formula: C54H57BN2S
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.43
• IUPAC Name: 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C54H57BN2S/c1-51(2,3)36-19-24-40(25-20-36)56-44-28-23-38(53(7,8)9)31-43(44)55-48-45(56)32-39(54(10,11)12)33-46(48)57(41-26-21-37(22-27-41)52(4,5)6)49-42-30-35(34-16-14-13-15-17-34)18-29-47(42)58-50(49)55/h13-33H,1-12H3
• InChIKey: IXTHISSCPNKCEC-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	13.84
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 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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 170654115) is 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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 IXTHISSCPNKCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57BN2S/c1-51(2,3)36-19-24-40(25-20-36)56-44-28-23-38(53(7,8)9)31-43(44)55-48-45(56)32-39(54(10,11)12)33-46(48)57(41-26-21-37(22-27-41)52(4,5)6)49-42-30-35(34-16-14-13-15-17-34)18-29-47(42)58-50(49)55/h13-33H,1-12H3.

What are the key properties of 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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?

4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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 776.94 g/mol, XLogP of 13.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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 170654115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).