5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene

C52H41BN2O2S2 — CID 174022341

About 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene

5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene (PubChem CID 174022341) has the molecular formula C52H41BN2O2S2 and a molecular weight of 800.86 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene.

Molecular Properties

• Compound Name: 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene
• PubChem CID: 174022341
• Molecular Formula: C52H41BN2O2S2
• Molecular Weight: 800.86 g/mol
• Exact Mass: 800.27
• IUPAC Name: 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene
• SMILES: CC1=CC2C3B(c4ccc(-c5cc6ccccc6s5)cc4N2c2cccc(-c4cc5ccccc5s4)c2)c2ccc4c(c2N(c2ccc(C(C)(C)C)cc2)C3=C1)OCO4
• InChI: InChI=1S/C52H41BN2O2S2/c1-31-24-42-49-43(25-31)55(37-19-17-36(18-20-37)52(2,3)4)50-40(22-23-44-51(50)57-30-56-44)53(49)39-21-16-35(48-29-34-11-6-8-15-46(34)59-48)27-41(39)54(42)38-13-9-12-32(26-38)47-28-33-10-5-7-14-45(33)58-47/h5-29,42,49H,30H2,1-4H3
• InChIKey: RIJLFPSPUVWFLG-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 24.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.86
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene?

The IUPAC name of 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene (CID 174022341) is 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene.

What is the SMILES notation for 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene?

The canonical SMILES for 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene is CC1=CC2C3B(c4ccc(-c5cc6ccccc6s5)cc4N2c2cccc(-c4cc5ccccc5s4)c2)c2ccc4c(c2N(c2ccc(C(C)(C)C)cc2)C3=C1)OCO4.

What is the InChIKey of 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene?

The InChIKey is RIJLFPSPUVWFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BN2O2S2/c1-31-24-42-49-43(25-31)55(37-19-17-36(18-20-37)52(2,3)4)50-40(22-23-44-51(50)57-30-56-44)53(49)39-21-16-35(48-29-34-11-6-8-15-46(34)59-48)27-41(39)54(42)38-13-9-12-32(26-38)47-28-33-10-5-7-14-45(33)58-47/h5-29,42,49H,30H2,1-4H3.

What are the key properties of 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene?

5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene has a molecular weight of 800.86 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,10,12,15(23),16(20),21-octaene is sourced from PubChem (CID 174022341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).