5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C63H47BN2S4 — CID 171605622

About 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 171605622) has the molecular formula C63H47BN2S4 and a molecular weight of 971.16 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• PubChem CID: 171605622
• Molecular Formula: C63H47BN2S4
• Molecular Weight: 971.16 g/mol
• Exact Mass: 970.27
• IUPAC Name: 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5s4)cc1C)c1sc4ccc(C(C)(C)C)cc4c1B3c1ccc(-c3cc4ccccc4s3)cc1N2c1cccc(-c2cc3ccccc3s2)c1
• InChI: InChI=1S/C63H47BN2S4/c1-36-26-50-60-51(27-36)66(61-37(2)28-44(29-38(61)3)58-34-42-16-9-12-21-54(42)69-58)62-59(47-35-45(63(4,5)6)23-25-55(47)70-62)64(60)48-24-22-43(57-33-41-15-8-11-20-53(41)68-57)31-49(48)65(50)46-18-13-17-39(30-46)56-32-40-14-7-10-19-52(40)67-56/h7-35H,1-6H3
• InChIKey: AUXGIAIRWPBPNW-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.16
LogP ≤ 5	17.85
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 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 171605622) is 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5s4)cc1C)c1sc4ccc(C(C)(C)C)cc4c1B3c1ccc(-c3cc4ccccc4s3)cc1N2c1cccc(-c2cc3ccccc3s2)c1.

What is the InChIKey of 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is AUXGIAIRWPBPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47BN2S4/c1-36-26-50-60-51(27-36)66(61-37(2)28-44(29-38(61)3)58-34-42-16-9-12-21-54(42)69-58)62-59(47-35-45(63(4,5)6)23-25-55(47)70-62)64(60)48-24-22-43(57-33-41-15-8-11-20-53(41)68-57)31-49(48)65(50)46-18-13-17-39(30-46)56-32-40-14-7-10-19-52(40)67-56/h7-35H,1-6H3.

What are the key properties of 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 971.16 g/mol, XLogP of 17.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 171605622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).