5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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

C63H59BN2OS2 — CID 171604719

About 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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

5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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 171604719) has the molecular formula C63H59BN2OS2 and a molecular weight of 935.12 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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: 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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: 171604719
• Molecular Formula: C63H59BN2OS2
• Molecular Weight: 935.12 g/mol
• Exact Mass: 934.42
• IUPAC Name: 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(-c3csc4ccccc34)ccc2B2c3oc4ccc(C(C)(C)C)cc4c3N(c3c(C)cc(-c4csc5ccccc45)cc3C)c3cc(C(C)C)cc1c32
• InChI: InChI=1S/C63H59BN2OS2/c1-35(2)41-30-52-57-53(31-41)66(59-36(3)25-42(26-37(59)4)49-34-69-56-20-16-14-18-46(49)56)60-47-32-43(62(7,8)9)22-24-54(47)67-61(60)64(57)50-23-21-40(48-33-68-55-19-15-13-17-45(48)55)29-51(50)65(52)58-38(5)27-44(28-39(58)6)63(10,11)12/h13-35H,1-12H3
• InChIKey: VGFNGQJPETUGGR-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.12
LogP ≤ 5	17.23
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-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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 171604719) is 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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 Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(-c3csc4ccccc34)ccc2B2c3oc4ccc(C(C)(C)C)cc4c3N(c3c(C)cc(-c4csc5ccccc45)cc3C)c3cc(C(C)C)cc1c32.

What is the InChIKey of 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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 VGFNGQJPETUGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59BN2OS2/c1-35(2)41-30-52-57-53(31-41)66(59-36(3)25-42(26-37(59)4)49-34-69-56-20-16-14-18-46(49)56)60-47-32-43(62(7,8)9)22-24-54(47)67-61(60)64(57)50-23-21-40(48-33-68-55-19-15-13-17-45(48)55)29-51(50)65(52)58-38(5)27-44(28-39(58)6)63(10,11)12/h13-35H,1-12H3.

What are the key properties of 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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?

5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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 935.12 g/mol, XLogP of 17.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-3-yl)-14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-18-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-22-oxa-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 171604719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).