bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride

C116H134ClF12NO16S2+2 — CID 167633432

About bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride

bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride (PubChem CID 167633432) has the molecular formula C116H134ClF12NO16S2+2 and a molecular weight of 2125.90 g/mol. Its IUPAC name is bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride.

Molecular Properties

• Compound Name: bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride
• PubChem CID: 167633432
• Molecular Formula: C116H134ClF12NO16S2+2
• Molecular Weight: 2125.90 g/mol
• Exact Mass: 2123.86
• IUPAC Name: bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride
• SMILES: CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC1(OC(=O)COc2ccc(COc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(COc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)C2CC3CC(C2)CC1C3.CC[NH+](CC)CC.[Cl-]
• InChI: InChI=1S/2C38H39O4S.2C17H20F6O4.C6H15N.ClH/c2*1-38(30-21-28-20-29(23-30)24-31(38)22-28)42-37(39)26-41-32-14-12-27(13-15-32)25-40-33-16-18-36(19-17-33)43(34-8-4-2-5-9-34)35-10-6-3-7-11-35;2*1-13(18,19)12(24)27-14-4-9-2-10(5-14)17(11(3-9)6-14)25-7-15(20,21)16(22,23)8-26-17;1-4-7(5-2)6-3;/h2*2-19,28-31H,20-26H2,1H3;2*9-11H,2-8H2,1H3;4-6H2,1-3H3;1H/q2*+1
• InChIKey: ZGLWUMJZVOGIQI-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 183.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.90
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride?

The IUPAC name of bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride (CID 167633432) is bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride.

What is the SMILES notation for bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride?

The canonical SMILES for bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC1(OC(=O)COc2ccc(COc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(COc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)C2CC3CC(C2)CC1C3.CC[NH+](CC)CC.[Cl-].

What is the InChIKey of bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride?

The InChIKey is ZGLWUMJZVOGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H39O4S.2C17H20F6O4.C6H15N.ClH/c2*1-38(30-21-28-20-29(23-30)24-31(38)22-28)42-37(39)26-41-32-14-12-27(13-15-32)25-40-33-16-18-36(19-17-33)43(34-8-4-2-5-9-34)35-10-6-3-7-11-35;2*1-13(18,19)12(24)27-14-4-9-2-10(5-14)17(11(3-9)6-14)25-7-15(20,21)16(22,23)8-26-17;1-4-7(5-2)6-3;/h2*2-19,28-31H,20-26H2,1H3;2*9-11H,2-8H2,1H3;4-6H2,1-3H3;1H/q2*+1;;;;.

What are the key properties of bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride?

bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride has a molecular weight of 2125.90 g/mol, XLogP of 21.49, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride is sourced from PubChem (CID 167633432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).