4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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

C57H50BN3 — CID 170663024

About 4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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 170663024) has the molecular formula C57H50BN3 and a molecular weight of 787.86 g/mol. Its IUPAC name is 4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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: 170663024
• Molecular Formula: C57H50BN3
• Molecular Weight: 787.86 g/mol
• Exact Mass: 787.41
• IUPAC Name: 4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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(c1ccccc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C57H50BN3/c1-37-33-53-55-54(34-37)61(48-22-14-11-19-43(48)38-17-9-8-10-18-38)51-32-27-40(57(5,6)7)35-47(51)58(55)46-31-30-42(36-52(46)59(53)41-28-25-39(26-29-41)56(2,3)4)60-49-23-15-12-20-44(49)45-21-13-16-24-50(45)60/h8-36H,1-7H3
• InChIKey: HGMYGDUYEIWHAL-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.86
LogP ≤ 5	13.44
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-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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 170663024) is 4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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(c1ccccc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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 HGMYGDUYEIWHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50BN3/c1-37-33-53-55-54(34-37)61(48-22-14-11-19-43(48)38-17-9-8-10-18-38)51-32-27-40(57(5,6)7)35-47(51)58(55)46-31-30-42(36-52(46)59(53)41-28-25-39(26-29-41)56(2,3)4)60-49-23-15-12-20-44(49)45-21-13-16-24-50(45)60/h8-36H,1-7H3.

What are the key properties of 4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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 787.86 g/mol, XLogP of 13.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-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 170663024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).