21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene

C59H47BN2O4 — CID 174112365

About 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene

21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene (PubChem CID 174112365) has the molecular formula C59H47BN2O4 and a molecular weight of 858.85 g/mol. Its IUPAC name is 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene.

Molecular Properties

• Compound Name: 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene
• PubChem CID: 174112365
• Molecular Formula: C59H47BN2O4
• Molecular Weight: 858.85 g/mol
• Exact Mass: 858.36
• IUPAC Name: 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3C1=C(CC(c3cc5ccccc5o3)C=C1)N2c1cccc(-c2cc3ccccc3o2)c1)OCCO4
• InChI: InChI=1S/C59H47BN2O4/c1-36-27-50-58-51(28-36)62(47-24-22-42(59(2,3)4)33-44(47)37-13-6-5-7-14-37)49-35-57-56(63-25-26-64-57)34-46(49)60(58)45-23-21-41(55-32-40-16-9-11-20-53(40)66-55)30-48(45)61(50)43-18-12-17-38(29-43)54-31-39-15-8-10-19-52(39)65-54/h5-24,27-29,31-35,41H,25-26,30H2,1-4H3
• InChIKey: CXRZFXPBHOSLDY-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 51.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.85
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene?

The IUPAC name of 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene (CID 174112365) is 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene.

What is the SMILES notation for 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene?

The canonical SMILES for 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3C1=C(CC(c3cc5ccccc5o3)C=C1)N2c1cccc(-c2cc3ccccc3o2)c1)OCCO4.

What is the InChIKey of 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene?

The InChIKey is CXRZFXPBHOSLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47BN2O4/c1-36-27-50-58-51(28-36)62(47-24-22-42(59(2,3)4)33-44(47)37-13-6-5-7-14-37)49-35-57-56(63-25-26-64-57)34-46(49)60(58)45-23-21-41(55-32-40-16-9-11-20-53(40)66-55)30-48(45)61(50)43-18-12-17-38(29-43)54-31-39-15-8-10-19-52(39)65-54/h5-24,27-29,31-35,41H,25-26,30H2,1-4H3.

What are the key properties of 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene?

21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene has a molecular weight of 858.85 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(1-benzofuran-2-yl)-18-[3-(1-benzofuran-2-yl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),22-octaene is sourced from PubChem (CID 174112365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).