5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene

C59H65BN2OS — CID 171604949

About 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene

5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene (PubChem CID 171604949) has the molecular formula C59H65BN2OS and a molecular weight of 861.06 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene.

Molecular Properties

• Compound Name: 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene
• PubChem CID: 171604949
• Molecular Formula: C59H65BN2OS
• Molecular Weight: 861.06 g/mol
• Exact Mass: 860.49
• IUPAC Name: 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(-c3csc4ccccc34)ccc2B2c3c1cc(C(C)C)cc3N(c1c(C)cc(C(C)(C)C)cc1C)C1Oc3ccc(C(C)(C)C)cc3C21
• InChI: InChI=1S/C59H65BN2OS/c1-33(2)39-29-48-53-49(30-39)62(55-36(5)26-42(27-37(55)6)59(13,14)15)56-52(44-31-40(57(7,8)9)21-23-50(44)63-56)60(53)46-22-20-38(45-32-64-51-19-17-16-18-43(45)51)28-47(46)61(48)54-34(3)24-41(25-35(54)4)58(10,11)12/h16-33,52,56H,1-15H3
• InChIKey: CFVBKBZPPUIQFU-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.06
LogP ≤ 5	15.40
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 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene?

The IUPAC name of 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene (CID 171604949) is 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene.

What is the SMILES notation for 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene?

The canonical SMILES for 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(-c3csc4ccccc34)ccc2B2c3c1cc(C(C)C)cc3N(c1c(C)cc(C(C)(C)C)cc1C)C1Oc3ccc(C(C)(C)C)cc3C21.

What is the InChIKey of 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene?

The InChIKey is CFVBKBZPPUIQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65BN2OS/c1-33(2)39-29-48-53-49(30-39)62(55-36(5)26-42(27-37(55)6)59(13,14)15)56-52(44-31-40(57(7,8)9)21-23-50(44)63-56)60(53)46-22-20-38(45-32-64-51-19-17-16-18-43(45)51)28-47(46)61(48)54-34(3)24-41(25-35(54)4)58(10,11)12/h16-33,52,56H,1-15H3.

What are the key properties of 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene?

5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene has a molecular weight of 861.06 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-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),10,12,17(22),18,20-nonaene is sourced from PubChem (CID 171604949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).