4-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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

C58H43BBrClN2 — CID 170671430

About 4-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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 170671430) has the molecular formula C58H43BBrClN2 and a molecular weight of 894.17 g/mol. Its IUPAC name is 4-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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: 170671430
• Molecular Formula: C58H43BBrClN2
• Molecular Weight: 894.17 g/mol
• Exact Mass: 892.24
• IUPAC Name: 4-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccccc1)c1ccc(Br)cc1B3c1ccc(Cl)cc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C58H43BBrClN2/c1-58(2,3)45-34-55-57-56(35-45)63(52-28-24-42(38-16-8-4-9-17-38)33-49(52)41-22-14-7-15-23-41)53-29-25-46(60)36-51(53)59(57)50-27-26-47(61)37-54(50)62(55)48-31-43(39-18-10-5-11-19-39)30-44(32-48)40-20-12-6-13-21-40/h4-37H,1-3H3
• InChIKey: WSZRWKMULSSLRR-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.17
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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 170671430) is 4-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccccc1)c1ccc(Br)cc1B3c1ccc(Cl)cc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 4-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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 WSZRWKMULSSLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43BBrClN2/c1-58(2,3)45-34-55-57-56(35-45)63(52-28-24-42(38-16-8-4-9-17-38)33-49(52)41-22-14-7-15-23-41)53-29-25-46(60)36-51(53)59(57)50-27-26-47(61)37-54(50)62(55)48-31-43(39-18-10-5-11-19-39)30-44(32-48)40-20-12-6-13-21-40/h4-37H,1-3H3.

What are the key properties of 4-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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 894.17 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-11-tert-butyl-17-chloro-8-(2,4-diphenylphenyl)-14-(3,5-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 170671430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).