29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

C35H19F3N4OS — CID 158109398

About 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (PubChem CID 158109398) has the molecular formula C35H19F3N4OS and a molecular weight of 600.63 g/mol. Its IUPAC name is 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.

Molecular Properties

• Compound Name: 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
• PubChem CID: 158109398
• Molecular Formula: C35H19F3N4OS
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.12
• IUPAC Name: 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
• SMILES: Cc1nc(N2c3ccccc3Oc3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1
• InChI: InChI=1S/C35H19F3N4OS/c1-18-39-33(35(36,37)38)41-34(40-18)42-27-12-6-7-13-29(27)43-30-15-26-25-14-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)24(23)16-31(25)44-32(26)17-28(30)42/h2-17H,1H3
• InChIKey: QREAAOTXGSDTCU-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

The IUPAC name of 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (CID 158109398) is 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

The canonical SMILES for 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is Cc1nc(N2c3ccccc3Oc3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.

What is the InChIKey of 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

The InChIKey is QREAAOTXGSDTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19F3N4OS/c1-18-39-33(35(36,37)38)41-34(40-18)42-27-12-6-7-13-29(27)43-30-15-26-25-14-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)24(23)16-31(25)44-32(26)17-28(30)42/h2-17H,1H3.

What are the key properties of 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene has a molecular weight of 600.63 g/mol, XLogP of 10.60, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 158109398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).