20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

C37H22N6S — CID 138640187

About 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (PubChem CID 138640187) has the molecular formula C37H22N6S and a molecular weight of 582.69 g/mol. Its IUPAC name is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
• PubChem CID: 138640187
• Molecular Formula: C37H22N6S
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.16
• IUPAC Name: 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6sc7cncnc7c6cc54)c3)n2)cc1
• InChI: InChI=1S/C37H22N6S/c1-3-10-23(11-4-1)35-40-36(24-12-5-2-6-13-24)42-37(41-35)25-14-9-15-26(18-25)43-30-17-8-7-16-27(30)28-20-32-29(19-31(28)43)34-33(44-32)21-38-22-39-34/h1-22H
• InChIKey: KWUIKCVIFRRQQU-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 69.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?

The IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (CID 138640187) is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.

What is the SMILES notation for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?

The canonical SMILES for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6sc7cncnc7c6cc54)c3)n2)cc1.

What is the InChIKey of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?

The InChIKey is KWUIKCVIFRRQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N6S/c1-3-10-23(11-4-1)35-40-36(24-12-5-2-6-13-24)42-37(41-35)25-14-9-15-26(18-25)43-30-17-8-7-16-27(30)28-20-32-29(19-31(28)43)34-33(44-32)21-38-22-39-34/h1-22H.

What are the key properties of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene has a molecular weight of 582.69 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 138640187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).