11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene

C61H51BN2O4 — CID 171605233

About 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene

11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene (PubChem CID 171605233) has the molecular formula C61H51BN2O4 and a molecular weight of 886.90 g/mol. Its IUPAC name is 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene
• PubChem CID: 171605233
• Molecular Formula: C61H51BN2O4
• Molecular Weight: 886.90 g/mol
• Exact Mass: 886.39
• IUPAC Name: 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1cccc(-c4cc5ccccc5o4)c1)c1oc4ccc(C(C)(C)C)cc4c1B3c1c(oc3ccc(C(C)(C)C)cc13)N2c1cccc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C61H51BN2O4/c1-35(2)40-29-47-57-48(30-40)64(44-20-14-18-37(28-44)54-32-39-16-10-12-22-50(39)66-54)59-56(46-34-42(61(6,7)8)24-26-52(46)68-59)62(57)55-45-33-41(60(3,4)5)23-25-51(45)67-58(55)63(47)43-19-13-17-36(27-43)53-31-38-15-9-11-21-49(38)65-53/h9-35H,1-8H3
• InChIKey: CDMGFPNZTUDGOA-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.90
LogP ≤ 5	15.81
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]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

The IUPAC name of 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene (CID 171605233) is 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene.

What is the SMILES notation for 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

The canonical SMILES for 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene is CC(C)c1cc2c3c(c1)N(c1cccc(-c4cc5ccccc5o4)c1)c1oc4ccc(C(C)(C)C)cc4c1B3c1c(oc3ccc(C(C)(C)C)cc13)N2c1cccc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

The InChIKey is CDMGFPNZTUDGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51BN2O4/c1-35(2)40-29-47-57-48(30-40)64(44-20-14-18-37(28-44)54-32-39-16-10-12-22-50(39)66-54)59-56(46-34-42(61(6,7)8)24-26-52(46)68-59)62(57)55-45-33-41(60(3,4)5)23-25-51(45)67-58(55)63(47)43-19-13-17-36(27-43)53-31-38-15-9-11-21-49(38)65-53/h9-35H,1-8H3.

What are the key properties of 11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

11,17-bis[3-(1-benzofuran-2-yl)phenyl]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene has a molecular weight of 886.90 g/mol, XLogP of 15.81, 5 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]-5,23-ditert-butyl-14-propan-2-yl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene is sourced from PubChem (CID 171605233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).