5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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

C64H61BN2OS2 — CID 171604727

About 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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 171604727) has the molecular formula C64H61BN2OS2 and a molecular weight of 949.15 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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: 171604727
• Molecular Formula: C64H61BN2OS2
• Molecular Weight: 949.15 g/mol
• Exact Mass: 948.43
• IUPAC Name: 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(-c3cc4ccccc4s3)ccc2B2c3c1cc(C(C)(C)C)cc3N(c1c(C)cc(-c3cc4ccccc4s3)cc1C)c1oc3ccc(C(C)(C)C)cc3c12
• InChI: InChI=1S/C64H61BN2OS2/c1-36-26-43(56-32-41-19-15-17-21-54(41)70-56)27-37(2)60(36)67-51-35-46(64(11,12)13)34-50-58(51)65(57-47-33-44(62(5,6)7)23-25-52(47)68-61(57)67)48-24-22-42(55-31-40-18-14-16-20-53(40)69-55)30-49(48)66(50)59-38(3)28-45(29-39(59)4)63(8,9)10/h14-35H,1-13H3
• InChIKey: ODWQEECIOJXLQB-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.15
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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 171604727) is 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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 Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(-c3cc4ccccc4s3)ccc2B2c3c1cc(C(C)(C)C)cc3N(c1c(C)cc(-c3cc4ccccc4s3)cc1C)c1oc3ccc(C(C)(C)C)cc3c12.

What is the InChIKey of 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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 ODWQEECIOJXLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H61BN2OS2/c1-36-26-43(56-32-41-19-15-17-21-54(41)70-56)27-37(2)60(36)67-51-35-46(64(11,12)13)34-50-58(51)65(57-47-33-44(62(5,6)7)23-25-52(47)68-61(57)67)48-24-22-42(55-31-40-18-14-16-20-53(40)69-55)30-49(48)66(50)59-38(3)28-45(29-39(59)4)63(8,9)10/h14-35H,1-13H3.

What are the key properties of 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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 949.15 g/mol, XLogP of 17.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-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 171604727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).