2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)

C52H46F4N6O4S2+2 — CID 158590760

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)

2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium) (PubChem CID 158590760) has the molecular formula C52H46F4N6O4S2+2 and a molecular weight of 959.10 g/mol. Its IUPAC name is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)
• PubChem CID: 158590760
• Molecular Formula: C52H46F4N6O4S2+2
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.29
• IUPAC Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C7H6N4O.C6H6F2N2O.C3H4F2O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7/h2*1-15H;1-6H;2-4H,1H3;1H3,(H,6,7)/q2*+1
• InChIKey: HUKKPOBHWKKKBC-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 124.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.10
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)?

The IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium) (CID 158590760) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium).

What is the SMILES notation for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)?

The canonical SMILES for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium) is CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)?

The InChIKey is HUKKPOBHWKKKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C7H6N4O.C6H6F2N2O.C3H4F2O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7/h2*1-15H;1-6H;2-4H,1H3;1H3,(H,6,7)/q2*+1;;;.

What are the key properties of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)?

2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium) has a molecular weight of 959.10 g/mol, XLogP of 12.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium) is sourced from PubChem (CID 158590760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).