bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium)

C112H120F8I4N8O12S4+4 — CID 160880660

About bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium)

bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium) (PubChem CID 160880660) has the molecular formula C112H120F8I4N8O12S4+4 and a molecular weight of 2558.10 g/mol. Its IUPAC name is bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium)
• PubChem CID: 160880660
• Molecular Formula: C112H120F8I4N8O12S4+4
• Molecular Weight: 2558.10 g/mol
• Exact Mass: 2556.39
• IUPAC Name: bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium)
• SMILES: C.C.C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(CO)O1.CC1(C)OCC(COC(=O)C(C)(F)F)O1.II(I)I.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15S.C9H14F2O4.C7H6N4O.2C6H6F2N2O.C6H12O3.C3H4F2O2.3CH4.I4/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)14-5-6(15-8)4-13-7(12)9(3,10)11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-6(2)8-4-5(3-7)9-6;1-3(4,5)2(6)7;;;;1-4(2)3/h4*1-15H;6H,4-5H2,1-3H3;1-6H;2*2-4H,1H3;5,7H,3-4H2,1-2H3;1H3,(H,6,7);3*1H4;/q4*+1
• InChIKey: SMZIVMZXJSPDFO-UHFFFAOYSA-N
• XLogP: 29.72
• TPSA: 243.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2558.10
LogP ≤ 5	29.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium)?

The IUPAC name of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium) (CID 160880660) is bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium).

What is the SMILES notation for bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium)?

The canonical SMILES for bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium) is C.C.C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(CO)O1.CC1(C)OCC(COC(=O)C(C)(F)F)O1.II(I)I.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium)?

The InChIKey is SMZIVMZXJSPDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15S.C9H14F2O4.C7H6N4O.2C6H6F2N2O.C6H12O3.C3H4F2O2.3CH4.I4/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)14-5-6(15-8)4-13-7(12)9(3,10)11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-6(2)8-4-5(3-7)9-6;1-3(4,5)2(6)7;;;;1-4(2)3/h4*1-15H;6H,4-5H2,1-3H3;1-6H;2*2-4H,1H3;5,7H,3-4H2,1-2H3;1H3,(H,6,7);3*1H4;/q4*+1;;;;;;;;;;.

What are the key properties of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium)?

bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium) has a molecular weight of 2558.10 g/mol, XLogP of 29.72, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-λ3-iodane;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 160880660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).