4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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

C64H65BN2OS — CID 171605648

About 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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

4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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 171605648) has the molecular formula C64H65BN2OS and a molecular weight of 921.12 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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: 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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: 171605648
• Molecular Formula: C64H65BN2OS
• Molecular Weight: 921.12 g/mol
• Exact Mass: 920.49
• IUPAC Name: 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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(C(C)C)cc3c2B(c2cc(-c4cc5ccccc5s4)ccc2N3c2c(C)cc(C(C)(C)C)cc2-c2ccccc2)c2c1oc1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C64H65BN2OS/c1-37(2)44-32-52-58-53(33-44)67(59-38(3)28-46(29-39(59)4)63(9,10)11)61-57(49-35-45(62(6,7)8)25-27-54(49)68-61)65(58)50-31-43(56-34-42-22-18-19-23-55(42)69-56)24-26-51(50)66(52)60-40(5)30-47(64(12,13)14)36-48(60)41-20-16-15-17-21-41/h15-37H,1-14H3
• InChIKey: PJUDIXRDMLWIRB-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.12
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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 171605648) is 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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(C(C)C)cc3c2B(c2cc(-c4cc5ccccc5s4)ccc2N3c2c(C)cc(C(C)(C)C)cc2-c2ccccc2)c2c1oc1ccc(C(C)(C)C)cc21.

What is the InChIKey of 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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 PJUDIXRDMLWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65BN2OS/c1-37(2)44-32-52-58-53(33-44)67(59-38(3)28-46(29-39(59)4)63(9,10)11)61-57(49-35-45(62(6,7)8)25-27-54(49)68-61)65(58)50-31-43(56-34-42-22-18-19-23-55(42)69-56)24-26-51(50)66(52)60-40(5)30-47(64(12,13)14)36-48(60)41-20-16-15-17-21-41/h15-37H,1-14H3.

What are the key properties of 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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?

4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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 921.12 g/mol, XLogP of 17.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-11-propan-2-yl-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 171605648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).