9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene

C61H32N4OS2 — CID 171044217

About 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene

9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene (PubChem CID 171044217) has the molecular formula C61H32N4OS2 and a molecular weight of 901.09 g/mol. Its IUPAC name is 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene
• PubChem CID: 171044217
• Molecular Formula: C61H32N4OS2
• Molecular Weight: 901.09 g/mol
• Exact Mass: 900.20
• IUPAC Name: 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)oc1cc(-c3ccc4ccc5c6cccc7c6c6c(cccc6n7-c6nc(-c7ccc8c(c7)sc7ccccc78)nc(-c7ccc8c(c7)sc7ccccc78)n6)c5c4c3)ccc12
• InChI: InChI=1S/C61H32N4OS2/c1-4-16-50-38(9-1)39-25-22-35(30-51(39)66-50)34-20-19-33-21-28-45-44-12-7-14-48-57(44)58-46(56(45)47(33)29-34)13-8-15-49(58)65(48)61-63-59(36-23-26-42-40-10-2-5-17-52(40)67-54(42)31-36)62-60(64-61)37-24-27-43-41-11-3-6-18-53(41)68-55(43)32-37/h1-32H
• InChIKey: HLLYUCHBDNQVNZ-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 56.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.09
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene?

The IUPAC name of 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene (CID 171044217) is 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene.

What is the SMILES notation for 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene?

The canonical SMILES for 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene is c1ccc2c(c1)oc1cc(-c3ccc4ccc5c6cccc7c6c6c(cccc6n7-c6nc(-c7ccc8c(c7)sc7ccccc78)nc(-c7ccc8c(c7)sc7ccccc78)n6)c5c4c3)ccc12.

What is the InChIKey of 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene?

The InChIKey is HLLYUCHBDNQVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H32N4OS2/c1-4-16-50-38(9-1)39-25-22-35(30-51(39)66-50)34-20-19-33-21-28-45-44-12-7-14-48-57(44)58-46(56(45)47(33)29-34)13-8-15-49(58)65(48)61-63-59(36-23-26-42-40-10-2-5-17-52(40)67-54(42)31-36)62-60(64-61)37-24-27-43-41-11-3-6-18-53(41)68-55(43)32-37/h1-32H.

What are the key properties of 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene?

9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene has a molecular weight of 901.09 g/mol, XLogP of 17.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 171044217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).