22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene

C47H32N4S — CID 171739955

About 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene

22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene (PubChem CID 171739955) has the molecular formula C47H32N4S and a molecular weight of 684.87 g/mol. Its IUPAC name is 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene.

Molecular Properties

• Compound Name: 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
• PubChem CID: 171739955
• Molecular Formula: C47H32N4S
• Molecular Weight: 684.87 g/mol
• Exact Mass: 684.23
• IUPAC Name: 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(N5c6ccccc6C6c7ccccc7Sc7ccccc7C65)c4)c3)n2)cc1
• InChI: InChI=1S/C47H32N4S/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)35-21-13-19-33(29-35)34-20-14-22-36(30-34)51-40-26-10-7-23-37(40)43-38-24-8-11-27-41(38)52-42-28-12-9-25-39(42)44(43)51/h1-30,43-44H
• InChIKey: RUGTUBQJDBXGHU-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.87
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?

The IUPAC name of 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene (CID 171739955) is 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene.

What is the SMILES notation for 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?

The canonical SMILES for 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(N5c6ccccc6C6c7ccccc7Sc7ccccc7C65)c4)c3)n2)cc1.

What is the InChIKey of 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?

The InChIKey is RUGTUBQJDBXGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4S/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)35-21-13-19-33(29-35)34-20-14-22-36(30-34)51-40-26-10-7-23-37(40)43-38-24-8-11-27-41(38)52-42-28-12-9-25-39(42)44(43)51/h1-30,43-44H.

What are the key properties of 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?

22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene has a molecular weight of 684.87 g/mol, XLogP of 12.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene is sourced from PubChem (CID 171739955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).