6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

C46H27N3S — CID 176726043

About 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (PubChem CID 176726043) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
• PubChem CID: 176726043
• Molecular Formula: C46H27N3S
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.19
• IUPAC Name: 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
• SMILES: c1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4cc5c6ccccc6n(-c6ccccc6)c5cc4c3n2)cc1
• InChI: InChI=1S/C46H27N3S/c1-3-13-28(14-4-1)46-47-43(29-23-24-35-33-19-8-7-17-31(33)32-18-9-10-20-34(32)37(35)25-29)45-44(48-46)39-26-41-38(27-42(39)50-45)36-21-11-12-22-40(36)49(41)30-15-5-2-6-16-30/h1-27H
• InChIKey: LWRIRYIJLDRRBM-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	12.74
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 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?

The IUPAC name of 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (CID 176726043) is 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.

What is the SMILES notation for 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?

The canonical SMILES for 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4cc5c6ccccc6n(-c6ccccc6)c5cc4c3n2)cc1.

What is the InChIKey of 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?

The InChIKey is LWRIRYIJLDRRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-3-13-28(14-4-1)46-47-43(29-23-24-35-33-19-8-7-17-31(33)32-18-9-10-20-34(32)37(35)25-29)45-44(48-46)39-26-41-38(27-42(39)50-45)36-21-11-12-22-40(36)49(41)30-15-5-2-6-16-30/h1-27H.

What are the key properties of 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?

6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene has a molecular weight of 653.81 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 176726043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).