di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride

C138H129Cl2F4I10N6O20S3+ — CID 167681935

About di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride

di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride (PubChem CID 167681935) has the molecular formula C138H129Cl2F4I10N6O20S3+ and a molecular weight of 3703.71 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride.

Molecular Properties

• Compound Name: di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride
• PubChem CID: 167681935
• Molecular Formula: C138H129Cl2F4I10N6O20S3+
• Molecular Weight: 3703.71 g/mol
• Exact Mass: 3700.82
• IUPAC Name: di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride
• SMILES: CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CI.CN(C)c1ccncc1.O=C(O)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.O=C(n1ccnc1)n1ccnc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/2C25H16I3O2S.2C24H30F2O6.C18H14OS.C7H3I3O2.C7H6N4O.C7H10N2.CH3I.2ClH/c2*26-21-15-16-22(27)24(28)23(21)25(29)30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;8-3-1-2-4(9)6(10)5(3)7(11)12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-9(2)7-3-5-8-6-4-7;1-2;;/h2*1-16H;2*10-19H,3-9H2,1-2H3;1-14H;1-2H,(H,11,12);1-6H;3-6H,1-2H3;1H3;2*1H/q2*+1;;;;;;;;;/p-1
• InChIKey: LLQOSDDVNHRDTK-UHFFFAOYSA-M
• XLogP: 27.14
• TPSA: 336.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3703.71
LogP ≤ 5	27.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride?

The IUPAC name of di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride (CID 167681935) is di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride.

What is the SMILES notation for di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride?

The canonical SMILES for di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CI.CN(C)c1ccncc1.O=C(O)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.O=C(n1ccnc1)n1ccnc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Cl-].[Cl-].

What is the InChIKey of di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride?

The InChIKey is LLQOSDDVNHRDTK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C25H16I3O2S.2C24H30F2O6.C18H14OS.C7H3I3O2.C7H6N4O.C7H10N2.CH3I.2ClH/c2*26-21-15-16-22(27)24(28)23(21)25(29)30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;8-3-1-2-4(9)6(10)5(3)7(11)12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-9(2)7-3-5-8-6-4-7;1-2;;/h2*1-16H;2*10-19H,3-9H2,1-2H3;1-14H;1-2H,(H,11,12);1-6H;3-6H,1-2H3;1H3;2*1H/q2*+1;;;;;;;;;/p-1.

What are the key properties of di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride?

di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride has a molecular weight of 3703.71 g/mol, XLogP of 27.14, 25 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride is sourced from PubChem (CID 167681935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).