18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene

C53H41BN2O4 — CID 171049844

About 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene

18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene (PubChem CID 171049844) has the molecular formula C53H41BN2O4 and a molecular weight of 780.73 g/mol. Its IUPAC name is 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene
• PubChem CID: 171049844
• Molecular Formula: C53H41BN2O4
• Molecular Weight: 780.73 g/mol
• Exact Mass: 780.32
• IUPAC Name: 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2cc3ccccc3o2)cc(-c2cc3ccccc3o2)c1)OCCO4
• InChI: InChI=1S/C53H41BN2O4/c1-32-22-44-52-45(23-32)56(39-25-35(48-27-33-12-8-10-16-46(33)59-48)24-36(26-39)49-28-34-13-9-11-17-47(34)60-49)42-19-18-37(53(2,3)4)29-40(42)54(52)41-30-50-51(58-21-20-57-50)31-43(41)55(44)38-14-6-5-7-15-38/h5-19,22-31H,20-21H2,1-4H3
• InChIKey: XPBWRZZQLKADTR-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 51.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.73
LogP ≤ 5	11.97
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 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene (CID 171049844) is 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2cc3ccccc3o2)cc(-c2cc3ccccc3o2)c1)OCCO4.

What is the InChIKey of 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene?

The InChIKey is XPBWRZZQLKADTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41BN2O4/c1-32-22-44-52-45(23-32)56(39-25-35(48-27-33-12-8-10-16-46(33)59-48)24-36(26-39)49-28-34-13-9-11-17-47(34)60-49)42-19-18-37(53(2,3)4)29-40(42)54(52)41-30-50-51(58-21-20-57-50)31-43(41)55(44)38-14-6-5-7-15-38/h5-19,22-31H,20-21H2,1-4H3.

What are the key properties of 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene?

18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene has a molecular weight of 780.73 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-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(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 171049844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).