bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium)

C176H208F8O34S4+4 — CID 157142186

IUPACbis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC4COC(=O)C4O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC4COC(=O)C4O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C39H48F2O10.2C18H15S.2C17H20F2O6.2C14H21OS/c2*1-35(40,41)32(44)51-38-10-21-6-26(15-38)39(27(7-21)16-38)49-28(17-47-33(45)36-8-19-2-22(11-36)30(42)23(3-19)12-36)29(50-39)18-48-34(46)37-9-20-4-24(13-37)31(43)25(5-20)14-37;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-15(18,19)14(21)25-16-4-8-2-9(5-16)17(10(3-8)6-16)23-11-7-22-13(20)12(11)24-17;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*19-29H,2-18H2,1H3;2*1-15H;2*8-12H,2-7H2,1H3;2*4-7H,8-11H2,1-3H3/q;;2*+1;;;2*+1
InChIKeyAKHUCLHCYJWQJK-UHFFFAOYSA-N
MW3147.82 g/mol
LogP29.39
Rot. Bonds28

About bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium)

bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium) (PubChem CID 157142186) has the molecular formula C176H208F8O34S4+4 and a molecular weight of 3147.82 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium).

Molecular Properties

Compound Namebis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium)
PubChem CID157142186
Molecular FormulaC176H208F8O34S4+4
Molecular Weight3147.82 g/mol
Exact Mass3145.33
IUPAC Namebis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC4COC(=O)C4O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC4COC(=O)C4O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C39H48F2O10.2C18H15S.2C17H20F2O6.2C14H21OS/c2*1-35(40,41)32(44)51-38-10-21-6-26(15-38)39(27(7-21)16-38)49-28(17-47-33(45)36-8-19-2-22(11-36)30(42)23(3-19)12-36)29(50-39)18-48-34(46)37-9-20-4-24(13-37)31(43)25(5-20)14-37;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-15(18,19)14(21)25-16-4-8-2-9(5-16)17(10(3-8)6-16)23-11-7-22-13(20)12(11)24-17;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*19-29H,2-18H2,1H3;2*1-15H;2*8-12H,2-7H2,1H3;2*4-7H,8-11H2,1-3H3/q;;2*+1;;;2*+1
InChIKeyAKHUCLHCYJWQJK-UHFFFAOYSA-N
XLogP29.39
TPSA423.58 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds28
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003147.82
LogP ≤ 529.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium)?
The IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium) (CID 157142186) is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium).
What is the SMILES notation for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium)?
The canonical SMILES for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium) is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC4COC(=O)C4O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC4COC(=O)C4O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium)?
The InChIKey is AKHUCLHCYJWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H48F2O10.2C18H15S.2C17H20F2O6.2C14H21OS/c2*1-35(40,41)32(44)51-38-10-21-6-26(15-38)39(27(7-21)16-38)49-28(17-47-33(45)36-8-19-2-22(11-36)30(42)23(3-19)12-36)29(50-39)18-48-34(46)37-9-20-4-24(13-37)31(43)25(5-20)14-37;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-15(18,19)14(21)25-16-4-8-2-9(5-16)17(10(3-8)6-16)23-11-7-22-13(20)12(11)24-17;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*19-29H,2-18H2,1H3;2*1-15H;2*8-12H,2-7H2,1H3;2*4-7H,8-11H2,1-3H3/q;;2*+1;;;2*+1.
What are the key properties of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium)?
bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium) has a molecular weight of 3147.82 g/mol, XLogP of 29.39, 28 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis([1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate);bis((4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);bis(triphenylsulfanium) is sourced from PubChem (CID 157142186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).