16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

C37H22N4S — CID 122466032

About 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (PubChem CID 122466032) has the molecular formula C37H22N4S and a molecular weight of 554.68 g/mol. Its IUPAC name is 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.

Molecular Properties

• Compound Name: 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
• PubChem CID: 122466032
• Molecular Formula: C37H22N4S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.16
• IUPAC Name: 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(ccc6sc7ccccc7c65)cc43)n2)cc1
• InChI: InChI=1S/C37H22N4S/c1-3-11-23(12-4-1)35-38-36(24-13-5-2-6-14-24)40-37(39-35)41-30-17-9-7-15-26(30)29-22-28-25(21-31(29)41)19-20-33-34(28)27-16-8-10-18-32(27)42-33/h1-22H
• InChIKey: VMZKEAYUJOAZAM-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

The IUPAC name of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (CID 122466032) is 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.

What is the SMILES notation for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

The canonical SMILES for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(ccc6sc7ccccc7c65)cc43)n2)cc1.

What is the InChIKey of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

The InChIKey is VMZKEAYUJOAZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4S/c1-3-11-23(12-4-1)35-38-36(24-13-5-2-6-14-24)40-37(39-35)41-30-17-9-7-15-26(30)29-22-28-25(21-31(29)41)19-20-33-34(28)27-16-8-10-18-32(27)42-33/h1-22H.

What are the key properties of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene has a molecular weight of 554.68 g/mol, XLogP of 9.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 122466032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).