11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene

C74H53BN2O6 — CID 171605228

About 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene

11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene (PubChem CID 171605228) has the molecular formula C74H53BN2O6 and a molecular weight of 1077.06 g/mol. Its IUPAC name is 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene
• PubChem CID: 171605228
• Molecular Formula: C74H53BN2O6
• Molecular Weight: 1077.06 g/mol
• Exact Mass: 1076.40
• IUPAC Name: 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene
• SMILES: CC(C)(C)c1ccc2oc3c(c2c1)N(c1cc(-c2coc4ccccc24)cc(-c2coc4ccccc24)c1)c1cccc2c1B3c1oc3ccc(C(C)(C)C)cc3c1N2c1cc(-c2coc3ccccc23)cc(-c2coc3ccccc23)c1
• InChI: InChI=1S/C74H53BN2O6/c1-73(2,3)46-26-28-66-54(36-46)69-71(82-66)75-68-60(76(69)48-32-42(56-38-78-62-22-11-7-16-50(56)62)30-43(33-48)57-39-79-63-23-12-8-17-51(57)63)20-15-21-61(68)77(70-55-37-47(74(4,5)6)27-29-67(55)83-72(70)75)49-34-44(58-40-80-64-24-13-9-18-52(58)64)31-45(35-49)59-41-81-65-25-14-10-19-53(59)65/h7-41H,1-6H3
• InChIKey: MCEIEXNLZBQBNF-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 85.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.06
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene?

The IUPAC name of 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene (CID 171605228) is 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene.

What is the SMILES notation for 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene?

The canonical SMILES for 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene is CC(C)(C)c1ccc2oc3c(c2c1)N(c1cc(-c2coc4ccccc24)cc(-c2coc4ccccc24)c1)c1cccc2c1B3c1oc3ccc(C(C)(C)C)cc3c1N2c1cc(-c2coc3ccccc23)cc(-c2coc3ccccc23)c1.

What is the InChIKey of 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene?

The InChIKey is MCEIEXNLZBQBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H53BN2O6/c1-73(2,3)46-26-28-66-54(36-46)69-71(82-66)75-68-60(76(69)48-32-42(56-38-78-62-22-11-7-16-50(56)62)30-43(33-48)57-39-79-63-23-12-8-17-51(57)63)20-15-21-61(68)77(70-55-37-47(74(4,5)6)27-29-67(55)83-72(70)75)49-34-44(58-40-80-64-24-13-9-18-52(58)64)31-45(35-49)59-41-81-65-25-14-10-19-53(59)65/h7-41H,1-6H3.

What are the key properties of 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene?

11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene has a molecular weight of 1077.06 g/mol, XLogP of 19.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-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(27),13,15,18(26),19(24),20,22-undecaene is sourced from PubChem (CID 171605228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).