8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C79H72B2N4S2 — CID 170600476

About 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 170600476) has the molecular formula C79H72B2N4S2 and a molecular weight of 1163.23 g/mol. Its IUPAC name is 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 170600476
• Molecular Formula: C79H72B2N4S2
• Molecular Weight: 1163.23 g/mol
• Exact Mass: 1162.54
• IUPAC Name: 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5s4)cc1C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1c(C)cc(-c2cc3ccccc3s2)cc1C)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N4c1ccccc1
• InChI: InChI=1S/C79H72B2N4S2/c1-47-34-68-75-69(35-47)83(77-52(6)38-57(39-53(77)7)73-43-55-25-21-23-31-71(55)87-73)65-46-67-66(84(60-26-16-14-17-27-60)81(85(67)61-28-18-15-19-29-61)74-48(2)40-59(41-49(74)3)79(11,12)13)45-63(65)80(75)62-33-32-58(78(8,9)10)44-64(62)82(68)76-50(4)36-56(37-51(76)5)72-42-54-24-20-22-30-70(54)86-72/h14-46H,1-13H3
• InChIKey: QKBMJVDSBWXODZ-UHFFFAOYSA-N
• XLogP: 19.97
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.23
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 170600476) is 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5s4)cc1C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1c(C)cc(-c2cc3ccccc3s2)cc1C)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N4c1ccccc1.

What is the InChIKey of 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is QKBMJVDSBWXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H72B2N4S2/c1-47-34-68-75-69(35-47)83(77-52(6)38-57(39-53(77)7)73-43-55-25-21-23-31-71(55)87-73)65-46-67-66(84(60-26-16-14-17-27-60)81(85(67)61-28-18-15-19-29-61)74-48(2)40-59(41-49(74)3)79(11,12)13)45-63(65)80(75)62-33-32-58(78(8,9)10)44-64(62)82(68)76-50(4)36-56(37-51(76)5)72-42-54-24-20-22-30-70(54)86-72/h14-46H,1-13H3.

What are the key properties of 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 1163.23 g/mol, XLogP of 19.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 170600476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).