14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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

C80H75BN2S — CID 176593158

About 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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

14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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 176593158) has the molecular formula C80H75BN2S and a molecular weight of 1107.37 g/mol. Its IUPAC name is 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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: 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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: 176593158
• Molecular Formula: C80H75BN2S
• Molecular Weight: 1107.37 g/mol
• Exact Mass: 1106.57
• IUPAC Name: 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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: CCc1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C80H75BN2S/c1-14-49-29-42-69-67(45-49)81-73-70(82(69)68-43-39-55(79(8,9)10)47-64(68)52-34-41-63-61-23-16-15-21-59(61)60-22-17-18-24-62(60)65(63)46-52)27-20-28-71(73)83(75-66-48-56(80(11,12)13)40-44-72(66)84-76(75)81)74-57(50-30-35-53(36-31-50)77(2,3)4)25-19-26-58(74)51-32-37-54(38-33-51)78(5,6)7/h15-48H,14H2,1-13H3
• InChIKey: LFODEECJHQROSU-UHFFFAOYSA-N
• XLogP: 21.20
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.37
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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 176593158) is 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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 CCc1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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 LFODEECJHQROSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H75BN2S/c1-14-49-29-42-69-67(45-49)81-73-70(82(69)68-43-39-55(79(8,9)10)47-64(68)52-34-41-63-61-23-16-15-21-59(61)60-22-17-18-24-62(60)65(63)46-52)27-20-28-71(73)83(75-66-48-56(80(11,12)13)40-44-72(66)84-76(75)81)74-57(50-30-35-53(36-31-50)77(2,3)4)25-19-26-58(74)51-32-37-54(38-33-51)78(5,6)7/h15-48H,14H2,1-13H3.

What are the key properties of 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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?

14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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 1107.37 g/mol, XLogP of 21.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-ethyl-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 176593158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).