copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate)

C79H101CuF4IO12S2 — CID 157345104

About copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate)

copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate) (PubChem CID 157345104) has the molecular formula C79H101CuF4IO12S2 and a molecular weight of 1573.24 g/mol. Its IUPAC name is copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate).

Molecular Properties

• Compound Name: copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate)
• PubChem CID: 157345104
• Molecular Formula: C79H101CuF4IO12S2
• Molecular Weight: 1573.24 g/mol
• Exact Mass: 1571.50
• IUPAC Name: copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate)
• 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)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.O=C=O.O=C=O.[Cu+2].[c-]1ccccc1.[c-]1ccccc1
• InChI: InChI=1S/C20H26I.C14H21OS.2C13H16F2O3.2C6H5.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;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;2*1-2-4-6-5-3-1;1-3-6-4-2-5-1;2*2-1-3;;/h7-14H,1-6H3;4-7H,8-11H2,1-3H3;2*7-9H,2-6H2,1H3;2*1-5H;1-4H2;;;1H4;/q-1;+1;;;2*-1;;;;;+2
• InChIKey: GYSMPOMEUIPDIK-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 173.48 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.24
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
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;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate)?

The IUPAC name of copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate) (CID 157345104) is copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate).

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

The canonical SMILES for copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate) 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)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.O=C=O.O=C=O.[Cu+2].[c-]1ccccc1.[c-]1ccccc1.

What is the InChIKey of copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate)?

The InChIKey is GYSMPOMEUIPDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.C14H21OS.2C13H16F2O3.2C6H5.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;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;2*1-2-4-6-5-3-1;1-3-6-4-2-5-1;2*2-1-3;;/h7-14H,1-6H3;4-7H,8-11H2,1-3H3;2*7-9H,2-6H2,1H3;2*1-5H;1-4H2;;;1H4;/q-1;+1;;;2*-1;;;;;+2.

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

copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate) has a molecular weight of 1573.24 g/mol, XLogP of 13.26, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for copper;benzene;1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(carbon dioxide);methane;1,4-oxathiane;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate) is sourced from PubChem (CID 157345104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).