22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene

C36H21N2OS+ — CID 123458520

About 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene

22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene (PubChem CID 123458520) has the molecular formula C36H21N2OS+ and a molecular weight of 529.64 g/mol. Its IUPAC name is 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene
• PubChem CID: 123458520
• Molecular Formula: C36H21N2OS+
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.14
• IUPAC Name: 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene
• SMILES: C1=CC2=[N+](c3ccc4oc5ccccc5c4c3)c3ccccc3N3c4ccc5sc6ccccc6c5c4C(=C1)C23
• InChI: InChI=1S/C36H21N2OS/c1-5-14-30-22(8-1)25-20-21(16-18-31(25)39-30)37-26-11-3-4-12-27(26)38-28-17-19-33-35(23-9-2-6-15-32(23)40-33)34(28)24-10-7-13-29(37)36(24)38/h1-20,36H/q+1
• InChIKey: FHZSMLDJMPMTHE-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 19.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene?

The IUPAC name of 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene (CID 123458520) is 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene.

What is the SMILES notation for 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene?

The canonical SMILES for 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene is C1=CC2=[N+](c3ccc4oc5ccccc5c4c3)c3ccccc3N3c4ccc5sc6ccccc6c5c4C(=C1)C23.

What is the InChIKey of 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene?

The InChIKey is FHZSMLDJMPMTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N2OS/c1-5-14-30-22(8-1)25-20-21(16-18-31(25)39-30)37-26-11-3-4-12-27(26)38-28-17-19-33-35(23-9-2-6-15-32(23)40-33)34(28)24-10-7-13-29(37)36(24)38/h1-20,36H/q+1.

What are the key properties of 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene?

22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene has a molecular weight of 529.64 g/mol, XLogP of 9.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene is sourced from PubChem (CID 123458520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).