copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane

C81H109CuF4IO12S2+2 — CID 161112348

About copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane

copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane (PubChem CID 161112348) has the molecular formula C81H109CuF4IO12S2+2 and a molecular weight of 1605.33 g/mol. Its IUPAC name is copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane.

Molecular Properties

• Compound Name: copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane
• PubChem CID: 161112348
• Molecular Formula: C81H109CuF4IO12S2+2
• Molecular Weight: 1605.33 g/mol
• Exact Mass: 1603.56
• IUPAC Name: copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane
• SMILES: C.C1CSCCO1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C=O.O=C=O.[Cu+2].[c-]1ccccc1.[c-]1ccccc1
• InChI: InChI=1S/C20H26I.2C14H20F2O3.C14H21OS.2C6H5.C4H8OS.2CO2.CH4.Cu/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;2*1-2-4-6-5-3-1;1-3-6-4-2-5-1;2*2-1-3;;/h7-14H,1-6H3;2*9-10,18H,2-8H2,1H3;4-7H,8-11H2,1-3H3;2*1-5H;1-4H2;;;1H4;/q+1;;;+1;2*-1;;;;;+2
• InChIKey: TZDBXZLNEHJOAR-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.33
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane?

The IUPAC name of copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane (CID 161112348) is copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane.

What is the SMILES notation for copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane?

The canonical SMILES for copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane is C.C1CSCCO1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C=O.O=C=O.[Cu+2].[c-]1ccccc1.[c-]1ccccc1.

What is the InChIKey of copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane?

The InChIKey is TZDBXZLNEHJOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.2C14H20F2O3.C14H21OS.2C6H5.C4H8OS.2CO2.CH4.Cu/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;2*1-2-4-6-5-3-1;1-3-6-4-2-5-1;2*2-1-3;;/h7-14H,1-6H3;2*9-10,18H,2-8H2,1H3;4-7H,8-11H2,1-3H3;2*1-5H;1-4H2;;;1H4;/q+1;;;+1;2*-1;;;;;+2.

What are the key properties of copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane?

copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane has a molecular weight of 1605.33 g/mol, XLogP of 13.62, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for copper;benzene;bis(4-tert-butylphenyl)iodanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;1,4-oxathiane is sourced from PubChem (CID 161112348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).