1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)

C163H196F8I2O24S2 — CID 157098669

About 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)

1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium) (PubChem CID 157098669) has the molecular formula C163H196F8I2O24S2 and a molecular weight of 3009.26 g/mol. Its IUPAC name is 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium).

Molecular Properties

• Compound Name: 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)
• PubChem CID: 157098669
• Molecular Formula: C163H196F8I2O24S2
• Molecular Weight: 3009.26 g/mol
• Exact Mass: 3007.15
• IUPAC Name: 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)
• SMILES: C.C.CC(F)(F)C(=O)OC12CC3CC(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C(=O)OCC(=O)OC4(C)CCCCC4)(C3)C1)C2.CCC1(OC(=O)COC(=O)C23CC4CC(C2)CC(C(=O)OCC(C)(F)F)(C4)C3)CCCCC1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/2C26H36F2O5.C25H36F2O6.C24H34F2O6.2C18H13OS.2C12H10I.2CH4/c1-23(19-5-15-3-16(7-19)8-20(23)6-15)32-21(29)13-31-25-9-17-4-18(10-25)12-26(11-17,14-25)33-22(30)24(2,27)28;1-24(19-6-14-3-15(8-19)9-20(24)7-14)33-21(29)13-31-26-10-16-4-17(11-26)22(18(5-16)12-26)32-23(30)25(2,27)28;1-3-25(7-5-4-6-8-25)33-19(28)14-31-20(29)23-10-17-9-18(11-23)13-24(12-17,15-23)21(30)32-16-22(2,26)27;1-21(6-4-3-5-7-21)32-18(27)13-30-19(28)23-9-16-8-17(10-23)12-24(11-16,14-23)20(29)31-15-22(2,25)26;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;/h15-20H,3-14H2,1-2H3;14-20,22H,3-13H2,1-2H3;17-18H,3-16H2,1-2H3;16-17H,3-15H2,1-2H3;2*1-13H;2*1-10H;2*1H4/q;;;;2*+1;2*-1
• InChIKey: QYSUUYILZCQUAB-UHFFFAOYSA-N
• XLogP: 30.19
• TPSA: 299.92 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3009.26
LogP ≤ 5	30.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)?

The IUPAC name of 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium) (CID 157098669) is 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium).

What is the SMILES notation for 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)?

The canonical SMILES for 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium) is C.C.CC(F)(F)C(=O)OC12CC3CC(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C(=O)OCC(=O)OC4(C)CCCCC4)(C3)C1)C2.CCC1(OC(=O)COC(=O)C23CC4CC(C2)CC(C(=O)OCC(C)(F)F)(C4)C3)CCCCC1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)?

The InChIKey is QYSUUYILZCQUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H36F2O5.C25H36F2O6.C24H34F2O6.2C18H13OS.2C12H10I.2CH4/c1-23(19-5-15-3-16(7-19)8-20(23)6-15)32-21(29)13-31-25-9-17-4-18(10-25)12-26(11-17,14-25)33-22(30)24(2,27)28;1-24(19-6-14-3-15(8-19)9-20(24)7-14)33-21(29)13-31-26-10-16-4-17(11-26)22(18(5-16)12-26)32-23(30)25(2,27)28;1-3-25(7-5-4-6-8-25)33-19(28)14-31-20(29)23-10-17-9-18(11-23)13-24(12-17,15-23)21(30)32-16-22(2,26)27;1-21(6-4-3-5-7-21)32-18(27)13-30-19(28)23-9-16-8-17(10-23)12-24(11-16,14-23)20(29)31-15-22(2,25)26;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;/h15-20H,3-14H2,1-2H3;14-20,22H,3-13H2,1-2H3;17-18H,3-16H2,1-2H3;16-17H,3-15H2,1-2H3;2*1-13H;2*1-10H;2*1H4/q;;;;2*+1;2*-1;;.

What are the key properties of 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)?

1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium) has a molecular weight of 3009.26 g/mol, XLogP of 30.19, 33 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 157098669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).