8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine

C69H56BN3O — CID 170653225

About 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine

8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine (PubChem CID 170653225) has the molecular formula C69H56BN3O and a molecular weight of 954.04 g/mol. Its IUPAC name is 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine.

Molecular Properties

• Compound Name: 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine
• PubChem CID: 170653225
• Molecular Formula: C69H56BN3O
• Molecular Weight: 954.04 g/mol
• Exact Mass: 953.45
• IUPAC Name: 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine
• SMILES: CC(C)c1cc2c3c(c1)N(c1cc(-c4ccccc4)cc(-c4ccccc4)c1)c1ccc(C(C)(C)C)cc1B3c1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1cccc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C69H56BN3O/c1-46(2)51-41-64-68-65(42-51)73(59-39-52(47-21-10-6-11-22-47)37-53(40-59)48-23-12-7-13-24-48)62-35-33-54(69(3,4)5)44-60(62)70(68)61-45-58(71(55-27-14-8-15-28-55)56-29-16-9-17-30-56)34-36-63(61)72(64)57-31-20-26-49(38-57)67-43-50-25-18-19-32-66(50)74-67/h6-46H,1-5H3
• InChIKey: ADUCYJVSCIWPIK-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.04
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine?

The IUPAC name of 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine (CID 170653225) is 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine.

What is the SMILES notation for 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine?

The canonical SMILES for 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine is CC(C)c1cc2c3c(c1)N(c1cc(-c4ccccc4)cc(-c4ccccc4)c1)c1ccc(C(C)(C)C)cc1B3c1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1cccc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine?

The InChIKey is ADUCYJVSCIWPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H56BN3O/c1-46(2)51-41-64-68-65(42-51)73(59-39-52(47-21-10-6-11-22-47)37-53(40-59)48-23-12-7-13-24-48)62-35-33-54(69(3,4)5)44-60(62)70(68)61-45-58(71(55-27-14-8-15-28-55)56-29-16-9-17-30-56)34-36-63(61)72(64)57-31-20-26-49(38-57)67-43-50-25-18-19-32-66(50)74-67/h6-46H,1-5H3.

What are the key properties of 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine?

8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine has a molecular weight of 954.04 g/mol, XLogP of 17.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-14-(3,5-diphenylphenyl)-N,N-diphenyl-11-propan-2-yl-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-nonaen-4-amine is sourced from PubChem (CID 170653225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).