4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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

C62H51BN2S — CID 174292784

About 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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

4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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 174292784) has the molecular formula C62H51BN2S and a molecular weight of 866.98 g/mol. Its IUPAC name is 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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: 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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: 174292784
• Molecular Formula: C62H51BN2S
• Molecular Weight: 866.98 g/mol
• Exact Mass: 866.39
• IUPAC Name: 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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: CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc(-c4ccccc4)cc3-c3ccccc3)c3cccc(c31)N2c1ccc(-c2cccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C62H51BN2S/c1-61(2,3)44-31-36-54-52(38-44)63-51-34-30-45(62(4,5)6)39-57(51)65(53-35-29-43(40-17-9-7-10-18-40)37-50(53)41-19-11-8-12-20-41)56-25-16-24-55(59(56)63)64(54)46-32-27-42(28-33-46)47-22-15-23-49-48-21-13-14-26-58(48)66-60(47)49/h7-39H,1-6H3
• InChIKey: DCINVGPWNQFAPP-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.98
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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 174292784) is 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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 CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc(-c4ccccc4)cc3-c3ccccc3)c3cccc(c31)N2c1ccc(-c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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 DCINVGPWNQFAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BN2S/c1-61(2,3)44-31-36-54-52(38-44)63-51-34-30-45(62(4,5)6)39-57(51)65(53-35-29-43(40-17-9-7-10-18-40)37-50(53)41-19-11-8-12-20-41)56-25-16-24-55(59(56)63)64(54)46-32-27-42(28-33-46)47-22-15-23-49-48-21-13-14-26-58(48)66-60(47)49/h7-39H,1-6H3.

What are the key properties of 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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?

4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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 866.98 g/mol, XLogP of 15.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-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 174292784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).