13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene

C49H28N4S — CID 134184210

About 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene

13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene (PubChem CID 134184210) has the molecular formula C49H28N4S and a molecular weight of 704.86 g/mol. Its IUPAC name is 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene
• PubChem CID: 134184210
• Molecular Formula: C49H28N4S
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.20
• IUPAC Name: 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene
• SMILES: c1ccc(-c2nc(-c3cccc4ccccc34)nc(-n3c4ccc5ccccc5c4c4c5c6ccc7ccccc7c6sc5c5ccccc5c43)n2)cc1
• InChI: InChI=1S/C49H28N4S/c1-2-16-32(17-3-1)47-50-48(38-24-12-18-29-13-4-7-19-33(29)38)52-49(51-47)53-40-28-26-30-14-5-8-20-34(30)41(40)43-42-39-27-25-31-15-6-9-21-35(31)45(39)54-46(42)37-23-11-10-22-36(37)44(43)53/h1-28H
• InChIKey: SZVKIEJUVAVSMO-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene?

The IUPAC name of 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene (CID 134184210) is 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene.

What is the SMILES notation for 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene?

The canonical SMILES for 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene is c1ccc(-c2nc(-c3cccc4ccccc34)nc(-n3c4ccc5ccccc5c4c4c5c6ccc7ccccc7c6sc5c5ccccc5c43)n2)cc1.

What is the InChIKey of 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene?

The InChIKey is SZVKIEJUVAVSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4S/c1-2-16-32(17-3-1)47-50-48(38-24-12-18-29-13-4-7-19-33(29)38)52-49(51-47)53-40-28-26-30-14-5-8-20-34(30)41(40)43-42-39-27-25-31-15-6-9-21-35(31)45(39)54-46(42)37-23-11-10-22-36(37)44(43)53/h1-28H.

What are the key properties of 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene?

13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene has a molecular weight of 704.86 g/mol, XLogP of 13.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaene is sourced from PubChem (CID 134184210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).