8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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

C57H58BN3 — CID 170663092

About 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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

8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 170663092) has the molecular formula C57H58BN3 and a molecular weight of 795.92 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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: 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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: 170663092
• Molecular Formula: C57H58BN3
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.47
• IUPAC Name: 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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: CCC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(C(C)(C)CC)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)cc1
• InChI: InChI=1S/C57H58BN3/c1-11-56(7,8)39-23-28-42(29-24-39)60-51-36-43(61-48-19-15-13-17-44(48)45-18-14-16-20-49(45)61)30-31-46(51)58-47-35-40(57(9,10)12-2)25-32-50(47)59(52-33-37(3)34-53(60)54(52)58)41-26-21-38(22-27-41)55(4,5)6/h13-36H,11-12H2,1-10H3
• InChIKey: WICZHJYPBVZCGX-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	13.85
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 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 170663092) is 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 CCC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(C(C)(C)CC)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)cc1.

What is the InChIKey of 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 WICZHJYPBVZCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58BN3/c1-11-56(7,8)39-23-28-42(29-24-39)60-51-36-43(61-48-19-15-13-17-44(48)45-18-14-16-20-49(45)61)30-31-46(51)58-47-35-40(57(9,10)12-2)25-32-50(47)59(52-33-37(3)34-53(60)54(52)58)41-26-21-38(22-27-41)55(4,5)6/h13-36H,11-12H2,1-10H3.

What are the key properties of 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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?

8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 795.92 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 170663092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).