11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene

C58H45BN2O4 — CID 171604713

About 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene

11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene (PubChem CID 171604713) has the molecular formula C58H45BN2O4 and a molecular weight of 844.82 g/mol. Its IUPAC name is 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
• PubChem CID: 171604713
• Molecular Formula: C58H45BN2O4
• Molecular Weight: 844.82 g/mol
• Exact Mass: 844.35
• IUPAC Name: 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
• SMILES: CC(C)(C)c1ccc2oc3c(c2c1)B1c2c(cccc2N(c2cccc(-c4coc5ccccc45)c2)c2oc4ccc(C(C)(C)C)cc4c21)N3c1cccc(-c2coc3ccccc23)c1
• InChI: InChI=1S/C58H45BN2O4/c1-57(2,3)36-24-26-50-42(30-36)52-55(64-50)60(38-16-11-14-34(28-38)44-32-62-48-22-9-7-18-40(44)48)46-20-13-21-47-54(46)59(52)53-43-31-37(58(4,5)6)25-27-51(43)65-56(53)61(47)39-17-12-15-35(29-39)45-33-63-49-23-10-8-19-41(45)49/h7-33H,1-6H3
• InChIKey: RIHHRLYMUZXYLV-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.82
LogP ≤ 5	14.68
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-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

The IUPAC name of 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene (CID 171604713) is 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene.

What is the SMILES notation for 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

The canonical SMILES for 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene is CC(C)(C)c1ccc2oc3c(c2c1)B1c2c(cccc2N(c2cccc(-c4coc5ccccc45)c2)c2oc4ccc(C(C)(C)C)cc4c21)N3c1cccc(-c2coc3ccccc23)c1.

What is the InChIKey of 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

The InChIKey is RIHHRLYMUZXYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN2O4/c1-57(2,3)36-24-26-50-42(30-36)52-55(64-50)60(38-16-11-14-34(28-38)44-32-62-48-22-9-7-18-40(44)48)46-20-13-21-47-54(46)59(52)53-43-31-37(58(4,5)6)25-27-51(43)65-56(53)61(47)39-17-12-15-35(29-39)45-33-63-49-23-10-8-19-41(45)49/h7-33H,1-6H3.

What are the key properties of 11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene has a molecular weight of 844.82 g/mol, XLogP of 14.68, 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-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene is sourced from PubChem (CID 171604713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).