22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C41H23N3S — CID 129303494

About 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 129303494) has the molecular formula C41H23N3S and a molecular weight of 589.72 g/mol. Its IUPAC name is 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
• PubChem CID: 129303494
• Molecular Formula: C41H23N3S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.16
• IUPAC Name: 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)nc(-c1ccc(-c3cccc4c3sc3ccccc34)c3ccccc13)c1c3cccnc3c3ncccc3c21
• InChI: InChI=1S/C41H23N3S/c1-2-11-25-24(10-1)26(29-14-7-15-30-27-12-4-6-19-35(27)45-41(29)30)20-21-28(25)38-37-33-17-9-23-43-40(33)39-32(16-8-22-42-39)36(37)31-13-3-5-18-34(31)44-38/h1-23H
• InChIKey: PQJAJDDXGXOZCX-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The IUPAC name of 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 129303494) is 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

What is the SMILES notation for 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The canonical SMILES for 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is c1ccc2c(c1)nc(-c1ccc(-c3cccc4c3sc3ccccc34)c3ccccc13)c1c3cccnc3c3ncccc3c21.

What is the InChIKey of 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The InChIKey is PQJAJDDXGXOZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3S/c1-2-11-25-24(10-1)26(29-14-7-15-30-27-12-4-6-19-35(27)45-41(29)30)20-21-28(25)38-37-33-17-9-23-43-40(33)39-32(16-8-22-42-39)36(37)31-13-3-5-18-34(31)44-38/h1-23H.

What are the key properties of 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 589.72 g/mol, XLogP of 11.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 129303494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).