15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene

C58H33BN2O4 — CID 171728141

About 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene

15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene (PubChem CID 171728141) has the molecular formula C58H33BN2O4 and a molecular weight of 832.72 g/mol. Its IUPAC name is 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene.

Molecular Properties

• Compound Name: 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
• PubChem CID: 171728141
• Molecular Formula: C58H33BN2O4
• Molecular Weight: 832.72 g/mol
• Exact Mass: 832.25
• IUPAC Name: 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
• SMILES: c1ccc(-c2ccc3occc3c2N2c3cc4oc5ccccc5c4cc3B3c4cc5c(cc4N(c4c(-c6ccccc6)ccc6occc46)c4cccc2c43)oc2ccccc25)cc1
• InChI: InChI=1S/C58H33BN2O4/c1-3-12-34(13-4-1)36-22-24-50-40(26-28-62-50)57(36)60-46-18-11-19-47-56(46)59(44-30-42-38-16-7-9-20-52(38)64-54(42)32-48(44)60)45-31-43-39-17-8-10-21-53(39)65-55(43)33-49(45)61(47)58-37(35-14-5-2-6-15-35)23-25-51-41(58)27-29-63-51/h1-33H
• InChIKey: FOTURAYBKJNHFC-UHFFFAOYSA-N
• XLogP: 14.39
• 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	832.72
LogP ≤ 5	14.39
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 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene?

The IUPAC name of 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene (CID 171728141) is 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene.

What is the SMILES notation for 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene?

The canonical SMILES for 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene is c1ccc(-c2ccc3occc3c2N2c3cc4oc5ccccc5c4cc3B3c4cc5c(cc4N(c4c(-c6ccccc6)ccc6occc46)c4cccc2c43)oc2ccccc25)cc1.

What is the InChIKey of 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene?

The InChIKey is FOTURAYBKJNHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33BN2O4/c1-3-12-34(13-4-1)36-22-24-50-40(26-28-62-50)57(36)60-46-18-11-19-47-56(46)59(44-30-42-38-16-7-9-20-52(38)64-54(42)32-48(44)60)45-31-43-39-17-8-10-21-53(39)65-55(43)33-49(45)61(47)58-37(35-14-5-2-6-15-35)23-25-51-41(58)27-29-63-51/h1-33H.

What are the key properties of 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene?

15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene has a molecular weight of 832.72 g/mol, XLogP of 14.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(5-phenyl-1-benzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene is sourced from PubChem (CID 171728141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).