11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C59H47BN2O4 — CID 171605399

About 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 171605399) has the molecular formula C59H47BN2O4 and a molecular weight of 858.85 g/mol. Its IUPAC name is 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 171605399
• Molecular Formula: C59H47BN2O4
• Molecular Weight: 858.85 g/mol
• Exact Mass: 858.36
• IUPAC Name: 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc(-c4cc5ccccc5o4)c1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1oc3ccc(C(C)(C)C)cc3c1N2c1cccc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C59H47BN2O4/c1-34-26-45-53-46(27-34)62(42-19-13-17-36(29-42)52-31-38-15-9-11-21-48(38)64-52)55-44-33-40(59(5,6)7)23-25-50(44)66-57(55)60(53)56-54(43-32-39(58(2,3)4)22-24-49(43)65-56)61(45)41-18-12-16-35(28-41)51-30-37-14-8-10-20-47(37)63-51/h8-33H,1-7H3
• InChIKey: TZJZIYYFCTZXMR-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.85
LogP ≤ 5	14.99
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 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 171605399) is 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is Cc1cc2c3c(c1)N(c1cccc(-c4cc5ccccc5o4)c1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1oc3ccc(C(C)(C)C)cc3c1N2c1cccc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is TZJZIYYFCTZXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47BN2O4/c1-34-26-45-53-46(27-34)62(42-19-13-17-36(29-42)52-31-38-15-9-11-21-48(38)64-52)55-44-33-40(59(5,6)7)23-25-50(44)66-57(55)60(53)56-54(43-32-39(58(2,3)4)22-24-49(43)65-56)61(45)41-18-12-16-35(28-41)51-30-37-14-8-10-20-47(37)63-51/h8-33H,1-7H3.

What are the key properties of 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 858.85 g/mol, XLogP of 14.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 171605399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).