4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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

C61H55BN2OS2 — CID 171604920

About 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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

4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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 171604920) has the molecular formula C61H55BN2OS2 and a molecular weight of 907.07 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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: 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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: 171604920
• Molecular Formula: C61H55BN2OS2
• Molecular Weight: 907.07 g/mol
• Exact Mass: 906.38
• IUPAC Name: 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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(C(C)C)cc3c2B(c2cc(-c4csc5ccccc45)ccc2N3c2ccc(-c3csc4ccccc34)cc2)c2oc3ccc(C(C)(C)C)cc3c21
• InChI: InChI=1S/C61H55BN2OS2/c1-35(2)40-30-51-56-52(31-40)64(57-36(3)27-42(28-37(57)4)61(8,9)10)58-46-32-41(60(5,6)7)22-26-53(46)65-59(58)62(56)49-29-39(48-34-67-55-18-14-12-16-45(48)55)21-25-50(49)63(51)43-23-19-38(20-24-43)47-33-66-54-17-13-11-15-44(47)54/h11-35H,1-10H3
• InChIKey: OOZJHUZZCDKUTF-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.07
LogP ≤ 5	16.61
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 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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 171604920) is 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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(C(C)C)cc3c2B(c2cc(-c4csc5ccccc45)ccc2N3c2ccc(-c3csc4ccccc34)cc2)c2oc3ccc(C(C)(C)C)cc3c21.

What is the InChIKey of 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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 OOZJHUZZCDKUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55BN2OS2/c1-35(2)40-30-51-56-52(31-40)64(57-36(3)27-42(28-37(57)4)61(8,9)10)58-46-32-41(60(5,6)7)22-26-53(46)65-59(58)62(56)49-29-39(48-34-67-55-18-14-12-16-45(48)55)21-25-50(49)63(51)43-23-19-38(20-24-43)47-33-66-54-17-13-11-15-44(47)54/h11-35H,1-10H3.

What are the key properties of 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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?

4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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 907.07 g/mol, XLogP of 16.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(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 171604920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).