4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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

C57H57BN2 — CID 153498154

About 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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

4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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 153498154) has the molecular formula C57H57BN2 and a molecular weight of 780.91 g/mol. Its IUPAC name is 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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: 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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: 153498154
• Molecular Formula: C57H57BN2
• Molecular Weight: 780.91 g/mol
• Exact Mass: 780.46
• IUPAC Name: 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc4C(C)(C)c4c(C(C)(C)C)ccc2c43)cc1
• InChI: InChI=1S/C57H57BN2/c1-54(2,3)38-24-27-40(28-25-38)59-50-31-26-39(55(4,5)6)35-47(50)58-46-34-37(23-29-44(46)57(10,11)52-45(56(7,8)9)30-32-51(59)53(52)58)36-17-16-18-41(33-36)60-48-21-14-12-19-42(48)43-20-13-15-22-49(43)60/h12-35H,1-11H3
• InChIKey: VIPRCPUXEMFRCL-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.91
LogP ≤ 5	13.28
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 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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 153498154) is 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc4C(C)(C)c4c(C(C)(C)C)ccc2c43)cc1.

What is the InChIKey of 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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 VIPRCPUXEMFRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57BN2/c1-54(2,3)38-24-27-40(28-25-38)59-50-31-26-39(55(4,5)6)35-47(50)58-46-34-37(23-29-44(46)57(10,11)52-45(56(7,8)9)30-32-51(59)53(52)58)36-17-16-18-41(33-36)60-48-21-14-12-19-42(48)43-20-13-15-22-49(43)60/h12-35H,1-11H3.

What are the key properties of 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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?

4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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 780.91 g/mol, XLogP of 13.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-ditert-butyl-8-(4-tert-butylphenyl)-18-(3-carbazol-9-ylphenyl)-14,14-dimethyl-8-aza-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 153498154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).