11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C82H57BN2OS — CID 171736904

About 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171736904) has the molecular formula C82H57BN2OS and a molecular weight of 1129.25 g/mol. Its IUPAC name is 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171736904
• Molecular Formula: C82H57BN2OS
• Molecular Weight: 1129.25 g/mol
• Exact Mass: 1128.43
• IUPAC Name: 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CCCCc1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc5c4sc4ccccc45)cc1B3c1cc(-c3cccc4c3oc3ccccc34)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C82H57BN2OS/c1-2-3-24-53-49-74-78-75(50-53)85(80-62(56-29-12-6-13-30-56)37-21-38-63(80)57-31-14-7-15-32-57)73-48-46-59(65-40-23-42-69-67-34-17-19-44-77(67)87-82(65)69)52-71(73)83(78)70-51-58(64-39-22-41-68-66-33-16-18-43-76(66)86-81(64)68)45-47-72(70)84(74)79-60(54-25-8-4-9-26-54)35-20-36-61(79)55-27-10-5-11-28-55/h4-23,25-52H,2-3,24H2,1H3
• InChIKey: DEARZOOATZFGDD-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.25
LogP ≤ 5	21.38
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 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171736904) is 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CCCCc1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc5c4sc4ccccc45)cc1B3c1cc(-c3cccc4c3oc3ccccc34)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is DEARZOOATZFGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H57BN2OS/c1-2-3-24-53-49-74-78-75(50-53)85(80-62(56-29-12-6-13-30-56)37-21-38-63(80)57-31-14-7-15-32-57)73-48-46-59(65-40-23-42-69-67-34-17-19-44-77(67)87-82(65)69)52-71(73)83(78)70-51-58(64-39-22-41-68-66-33-16-18-43-76(66)86-81(64)68)45-47-72(70)84(74)79-60(54-25-8-4-9-26-54)35-20-36-61(79)55-27-10-5-11-28-55/h4-23,25-52H,2-3,24H2,1H3.

What are the key properties of 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1129.25 g/mol, XLogP of 21.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171736904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).