15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C70H63BN2O2 — CID 170723370

About 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 170723370) has the molecular formula C70H63BN2O2 and a molecular weight of 975.10 g/mol. Its IUPAC name is 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 170723370
• Molecular Formula: C70H63BN2O2
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.50
• IUPAC Name: 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc(-c3cccc4c3oc3ccccc34)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C70H63BN2O2/c1-67(2,3)44-29-34-56-58(37-44)72(46-30-25-42(26-31-46)48-19-15-21-52-50-17-11-13-23-62(50)74-65(48)52)60-38-45(68(4,5)6)39-61-64(60)71(56)57-40-54-55(70(9,10)36-35-69(54,7)8)41-59(57)73(61)47-32-27-43(28-33-47)49-20-16-22-53-51-18-12-14-24-63(51)75-66(49)53/h11-34,37-41H,35-36H2,1-10H3
• InChIKey: IEZMJDCMZGHRIP-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.10
LogP ≤ 5	17.85
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 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 170723370) is 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is CC(C)(C)c1ccc2c(c1)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc(-c3cccc4c3oc3ccccc34)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is IEZMJDCMZGHRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63BN2O2/c1-67(2,3)44-29-34-56-58(37-44)72(46-30-25-42(26-31-46)48-19-15-21-52-50-17-11-13-23-62(50)74-65(48)52)60-38-45(68(4,5)6)39-61-64(60)71(56)57-40-54-55(70(9,10)36-35-69(54,7)8)41-59(57)73(61)47-32-27-43(28-33-47)49-20-16-22-53-51-18-12-14-24-63(51)75-66(49)53/h11-34,37-41H,35-36H2,1-10H3.

What are the key properties of 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 975.10 g/mol, XLogP of 17.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 170723370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).