5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine

C80H79BN4O — CID 170536574

About 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine

5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine (PubChem CID 170536574) has the molecular formula C80H79BN4O and a molecular weight of 1123.35 g/mol. Its IUPAC name is 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine.

Molecular Properties

• Compound Name: 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine
• PubChem CID: 170536574
• Molecular Formula: C80H79BN4O
• Molecular Weight: 1123.35 g/mol
• Exact Mass: 1122.63
• IUPAC Name: 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine
• SMILES: Cc1cccc(C)c1N1c2cc(N(c3ccccc3)c3ccc(-c4cc5ccccc5o4)cc3)ccc2B2c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1c32
• InChI: InChI=1S/C80H79BN4O/c1-52-21-20-22-53(2)76(52)85-70-49-65(82(60-24-16-15-17-25-60)61-36-27-54(28-37-61)74-47-55-23-18-19-26-73(55)86-74)44-45-67(70)81-68-48-59(80(12,13)14)35-46-69(68)84(64-42-33-58(34-43-64)79(9,10)11)71-50-66(51-72(85)75(71)81)83(62-38-29-56(30-39-62)77(3,4)5)63-40-31-57(32-41-63)78(6,7)8/h15-51H,1-14H3
• InChIKey: ZSEFERPZPGMNBY-UHFFFAOYSA-N
• XLogP: 20.93
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.35
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine?

The IUPAC name of 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine (CID 170536574) is 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine.

What is the SMILES notation for 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine?

The canonical SMILES for 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine is Cc1cccc(C)c1N1c2cc(N(c3ccccc3)c3ccc(-c4cc5ccccc5o4)cc3)ccc2B2c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1c32.

What is the InChIKey of 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine?

The InChIKey is ZSEFERPZPGMNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H79BN4O/c1-52-21-20-22-53(2)76(52)85-70-49-65(82(60-24-16-15-17-25-60)61-36-27-54(28-37-61)74-47-55-23-18-19-26-73(55)86-74)44-45-67(70)81-68-48-59(80(12,13)14)35-46-69(68)84(64-42-33-58(34-43-64)79(9,10)11)71-50-66(51-72(85)75(71)81)83(62-38-29-56(30-39-62)77(3,4)5)63-40-31-57(32-41-63)78(6,7)8/h15-51H,1-14H3.

What are the key properties of 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine?

5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine has a molecular weight of 1123.35 g/mol, XLogP of 20.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-N,11-N,14-tris(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-5-N-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-5,11-diamine is sourced from PubChem (CID 170536574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).