4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C51H47BN2 — CID 159089683

About 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 159089683) has the molecular formula C51H47BN2 and a molecular weight of 698.76 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 159089683
• Molecular Formula: C51H47BN2
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.38
• IUPAC Name: 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccccc1
• InChI: InChI=1S/C51H47BN2/c1-34-30-46-48-47(31-34)54(49-40(35-18-11-8-12-19-35)24-17-25-41(49)36-20-13-9-14-21-36)45-29-27-38(51(5,6)7)33-43(45)52(48)42-32-37(50(2,3)4)26-28-44(42)53(46)39-22-15-10-16-23-39/h8-33H,1-7H3
• InChIKey: UCBZKYYRJQZQTL-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	12.01
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 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 159089683) is 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccccc1.

What is the InChIKey of 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is UCBZKYYRJQZQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47BN2/c1-34-30-46-48-47(31-34)54(49-40(35-18-11-8-12-19-35)24-17-25-41(49)36-20-13-9-14-21-36)45-29-27-38(51(5,6)7)33-43(45)52(48)42-32-37(50(2,3)4)26-28-44(42)53(46)39-22-15-10-16-23-39/h8-33H,1-7H3.

What are the key properties of 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 698.76 g/mol, XLogP of 12.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 159089683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).