ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole)

C100H78F12N8O5 — CID 139050838

About ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole)

ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole) (PubChem CID 139050838) has the molecular formula C100H78F12N8O5 and a molecular weight of 1699.75 g/mol. Its IUPAC name is ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole).

Molecular Properties

• Compound Name: ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole)
• PubChem CID: 139050838
• Molecular Formula: C100H78F12N8O5
• Molecular Weight: 1699.75 g/mol
• Exact Mass: 1698.59
• IUPAC Name: ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole)
• SMILES: CCOCC.Cc1ccc([C@]2(C(F)(F)F)N=Cn3c(c(-c4ccccc4)c4ccccc43)O2)cc1.Cc1ccc([C@]2(C(F)(F)F)N=Cn3c(c(-c4ccccc4)c4ccccc43)O2)cc1.Cc1ccc([C@]2(C(F)(F)F)N=Cn3c(c(-c4ccccc4)c4ccccc43)O2)cc1.Cc1ccc([C@]2(C(F)(F)F)N=Cn3c(c(-c4ccccc4)c4ccccc43)O2)cc1
• InChI: InChI=1S/4C24H17F3N2O.C4H10O/c4*1-16-11-13-18(14-12-16)23(24(25,26)27)28-15-29-20-10-6-5-9-19(20)21(22(29)30-23)17-7-3-2-4-8-17;1-3-5-4-2/h4*2-15H,1H3;3-4H2,1-2H3/t4*23-;/m0000./s1
• InChIKey: JQIOGICJHQHGGJ-WNHMDCLBSA-N
• XLogP: 26.25
• TPSA: 115.31 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.75
LogP ≤ 5	26.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole)?

The IUPAC name of ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole) (CID 139050838) is ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole).

What is the SMILES notation for ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole)?

The canonical SMILES for ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole) is CCOCC.Cc1ccc([C@]2(C(F)(F)F)N=Cn3c(c(-c4ccccc4)c4ccccc43)O2)cc1.Cc1ccc([C@]2(C(F)(F)F)N=Cn3c(c(-c4ccccc4)c4ccccc43)O2)cc1.Cc1ccc([C@]2(C(F)(F)F)N=Cn3c(c(-c4ccccc4)c4ccccc43)O2)cc1.Cc1ccc([C@]2(C(F)(F)F)N=Cn3c(c(-c4ccccc4)c4ccccc43)O2)cc1.

What is the InChIKey of ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole)?

The InChIKey is JQIOGICJHQHGGJ-WNHMDCLBSA-N. The full InChI is InChI=1S/4C24H17F3N2O.C4H10O/c4*1-16-11-13-18(14-12-16)23(24(25,26)27)28-15-29-20-10-6-5-9-19(20)21(22(29)30-23)17-7-3-2-4-8-17;1-3-5-4-2/h4*2-15H,1H3;3-4H2,1-2H3/t4*23-;/m0000./s1.

What are the key properties of ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole)?

ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole) has a molecular weight of 1699.75 g/mol, XLogP of 26.25, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxyethane;tetrakis((2S)-2-(4-methylphenyl)-10-phenyl-2-(trifluoromethyl)-[1,3,5]oxadiazino[3,2-a]indole) is sourced from PubChem (CID 139050838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).