bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide

C157H176F8I3N8O16S4+3 — CID 157121044

About bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide

bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide (PubChem CID 157121044) has the molecular formula C157H176F8I3N8O16S4+3 and a molecular weight of 3092.14 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-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide.

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-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide
• PubChem CID: 157121044
• Molecular Formula: C157H176F8I3N8O16S4+3
• Molecular Weight: 3092.14 g/mol
• Exact Mass: 3089.91
• IUPAC Name: bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide
• SMILES: CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.CC1(OC(=O)COC(=O)C23CC4CC(C2)C(O)C(C4)C3)C2CC3CC(C2)CC1C3.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.I[I-]I.O=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/C27H36F2O6.C24H34O5.4C21H21S.C7H6N4O.2C6H6F2N2O.C3H4F2O2.I3/c1-25(19-6-14-3-15(8-19)9-20(25)7-14)35-21(30)13-33-24(32)27-10-16-4-17(11-27)22(18(5-16)12-27)34-23(31)26(2,28)29;1-23(18-5-13-2-14(7-18)8-19(23)6-13)29-20(25)12-28-22(27)24-9-15-3-16(10-24)21(26)17(4-15)11-24;4*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;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;1-3(4,5)2(6)7;1-3-2/h14-20,22H,3-13H2,1-2H3;13-19,21,26H,2-12H2,1H3;4*4-15H,1-3H3;1-6H;2*2-4H,1H3;1H3,(H,6,7);/q;;4*+1;;;;;-1
• InChIKey: WOTDOXDUYQDKGZ-UHFFFAOYSA-N
• XLogP: 33.44
• TPSA: 311.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3092.14
LogP ≤ 5	33.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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': '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-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide?

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-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide (CID 157121044) is bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide.

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-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide?

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-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide is CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.CC1(OC(=O)COC(=O)C23CC4CC(C2)C(O)C(C4)C3)C2CC3CC(C2)CC1C3.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.I[I-]I.O=C(n1ccnc1)n1ccnc1.

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-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide?

The InChIKey is WOTDOXDUYQDKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O6.C24H34O5.4C21H21S.C7H6N4O.2C6H6F2N2O.C3H4F2O2.I3/c1-25(19-6-14-3-15(8-19)9-20(25)7-14)35-21(30)13-33-24(32)27-10-16-4-17(11-27)22(18(5-16)12-27)34-23(31)26(2,28)29;1-23(18-5-13-2-14(7-18)8-19(23)6-13)29-20(25)12-28-22(27)24-9-15-3-16(10-24)21(26)17(4-15)11-24;4*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;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;1-3(4,5)2(6)7;1-3-2/h14-20,22H,3-13H2,1-2H3;13-19,21,26H,2-12H2,1H3;4*4-15H,1-3H3;1-6H;2*2-4H,1H3;1H3,(H,6,7);/q;;4*+1;;;;;-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-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide?

bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide has a molecular weight of 3092.14 g/mol, XLogP of 33.44, 25 rotatable bonds, 2 hydrogen bond donors, and 23 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-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-hydroxyadamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium);triiodide is sourced from PubChem (CID 157121044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).