16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C92H58BBrN4O4 — CID 158506973

About 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 158506973) has the molecular formula C92H58BBrN4O4 and a molecular weight of 1374.22 g/mol. Its IUPAC name is 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 158506973
• Molecular Formula: C92H58BBrN4O4
• Molecular Weight: 1374.22 g/mol
• Exact Mass: 1372.37
• IUPAC Name: 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: Brc1cccc(-n2c3ccccc3c3cc4c5ccc6ccccc6c5n(-c5ccccc5)c4cc32)c1.OB(O)c1cccc2c1oc1ccccc12.c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)c2ccccc2n4-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc1
• InChI: InChI=1S/C46H28N2O.C34H21BrN2.C12H9BO3/c1-2-14-31(15-3-1)48-43-28-42-39(27-40(43)37-25-24-29-12-4-5-17-33(29)45(37)48)35-18-6-8-22-41(35)47(42)32-16-10-13-30(26-32)34-20-11-21-38-36-19-7-9-23-44(36)49-46(34)38;35-23-10-8-13-25(19-23)36-31-16-7-6-15-27(31)29-20-30-28-18-17-22-9-4-5-14-26(22)34(28)37(33(30)21-32(29)36)24-11-2-1-3-12-24;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-28H;1-21H;1-7,14-15H
• InChIKey: HKOSUNCXBHOPDJ-UHFFFAOYSA-N
• XLogP: 23.66
• TPSA: 86.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1374.22
LogP ≤ 5	23.66
H-Bond Donors ≤ 5	2
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 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 158506973) is 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is Brc1cccc(-n2c3ccccc3c3cc4c5ccc6ccccc6c5n(-c5ccccc5)c4cc32)c1.OB(O)c1cccc2c1oc1ccccc12.c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)c2ccccc2n4-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc1.

What is the InChIKey of 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is HKOSUNCXBHOPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O.C34H21BrN2.C12H9BO3/c1-2-14-31(15-3-1)48-43-28-42-39(27-40(43)37-25-24-29-12-4-5-17-33(29)45(37)48)35-18-6-8-22-41(35)47(42)32-16-10-13-30(26-32)34-20-11-21-38-36-19-7-9-23-44(36)49-46(34)38;35-23-10-8-13-25(19-23)36-31-16-7-6-15-27(31)29-20-30-28-18-17-22-9-4-5-14-26(22)34(28)37(33(30)21-32(29)36)24-11-2-1-3-12-24;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-28H;1-21H;1-7,14-15H.

What are the key properties of 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 1374.22 g/mol, XLogP of 23.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3-bromophenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;dibenzofuran-4-ylboronic acid;16-(3-dibenzofuran-4-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 158506973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).