di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium)

C69H64F10N4O12S2+2 — CID 164984963

About di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium)

di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium) (PubChem CID 164984963) has the molecular formula C69H64F10N4O12S2+2 and a molecular weight of 1395.40 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium)
• PubChem CID: 164984963
• Molecular Formula: C69H64F10N4O12S2+2
• Molecular Weight: 1395.40 g/mol
• Exact Mass: 1394.38
• IUPAC Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium)
• SMILES: CC(F)(F)C(O)C(F)(F)F.CC(F)(F)C(OC(=O)C1C2CC3C(OC(=O)C31)C2O)C(F)(F)F.O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C13H13F5O5.C9H10O5.C7H6N4O.C4H5F5O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(14,15)11(13(16,17)18)23-10(21)5-3-2-4-6(5)9(20)22-8(4)7(3)19;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(5,6)2(10)4(7,8)9/h2*1-15H;3-8,11,19H,2H2,1H3;2-7,10H,1H2,(H,11,12);1-6H;2,10H,1H3/q2*+1
• InChIKey: GAGOJELQABYUMD-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 229.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.40
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium)?

The IUPAC name of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium) (CID 164984963) is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium).

What is the SMILES notation for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium)?

The canonical SMILES for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium) is CC(F)(F)C(O)C(F)(F)F.CC(F)(F)C(OC(=O)C1C2CC3C(OC(=O)C31)C2O)C(F)(F)F.O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium)?

The InChIKey is GAGOJELQABYUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C13H13F5O5.C9H10O5.C7H6N4O.C4H5F5O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(14,15)11(13(16,17)18)23-10(21)5-3-2-4-6(5)9(20)22-8(4)7(3)19;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(5,6)2(10)4(7,8)9/h2*1-15H;3-8,11,19H,2H2,1H3;2-7,10H,1H2,(H,11,12);1-6H;2,10H,1H3/q2*+1;;;;.

What are the key properties of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium)?

di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium) has a molecular weight of 1395.40 g/mol, XLogP of 12.25, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 164984963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).