20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C34H19N3S — CID 138639920

About 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 138639920) has the molecular formula C34H19N3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• PubChem CID: 138639920
• Molecular Formula: C34H19N3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.13
• IUPAC Name: 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• SMILES: c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4ccc5sc6ncncc6c5c43)ccc21
• InChI: InChI=1S/C34H19N3S/c1-2-9-23-21(7-1)22-8-3-4-10-24(22)28-17-20(13-14-25(23)28)37-30-12-6-5-11-26(30)27-15-16-31-32(33(27)37)29-18-35-19-36-34(29)38-31/h1-19H
• InChIKey: QHTDFTZCDLQJNR-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	9.40
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 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The IUPAC name of 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 138639920) is 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

What is the SMILES notation for 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The canonical SMILES for 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4ccc5sc6ncncc6c5c43)ccc21.

What is the InChIKey of 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The InChIKey is QHTDFTZCDLQJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3S/c1-2-9-23-21(7-1)22-8-3-4-10-24(22)28-17-20(13-14-25(23)28)37-30-12-6-5-11-26(30)27-15-16-31-32(33(27)37)29-18-35-19-36-34(29)38-31/h1-19H.

What are the key properties of 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 501.61 g/mol, XLogP of 9.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 138639920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).