22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene

C47H30N4S — CID 118181289

About 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene

22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene (PubChem CID 118181289) has the molecular formula C47H30N4S and a molecular weight of 682.85 g/mol. Its IUPAC name is 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
• PubChem CID: 118181289
• Molecular Formula: C47H30N4S
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.22
• IUPAC Name: 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5c(c6cccc(-c7ccccc7)c64)-c4ccccc4Sc4ccccc4-5)c3)n2)cc1
• InChI: InChI=1S/C47H30N4S/c1-4-16-31(17-5-1)36-26-15-27-39-42-37-24-10-12-28-40(37)52-41-29-13-11-25-38(41)44(42)51(43(36)39)35-23-14-22-34(30-35)47-49-45(32-18-6-2-7-19-32)48-46(50-47)33-20-8-3-9-21-33/h1-30H
• InChIKey: XEJANPFBAGJGBE-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

The IUPAC name of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene (CID 118181289) is 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene.

What is the SMILES notation for 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

The canonical SMILES for 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5c(c6cccc(-c7ccccc7)c64)-c4ccccc4Sc4ccccc4-5)c3)n2)cc1.

What is the InChIKey of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

The InChIKey is XEJANPFBAGJGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4S/c1-4-16-31(17-5-1)36-26-15-27-39-42-37-24-10-12-28-40(37)52-41-29-13-11-25-38(41)44(42)51(43(36)39)35-23-14-22-34(30-35)47-49-45(32-18-6-2-7-19-32)48-46(50-47)33-20-8-3-9-21-33/h1-30H.

What are the key properties of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene has a molecular weight of 682.85 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene is sourced from PubChem (CID 118181289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).