bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane

C66H102F4N4O8S2+2 — CID 161208162

About bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane

bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane (PubChem CID 161208162) has the molecular formula C66H102F4N4O8S2+2 and a molecular weight of 1219.69 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane.

Molecular Properties

• Compound Name: bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane
• PubChem CID: 161208162
• Molecular Formula: C66H102F4N4O8S2+2
• Molecular Weight: 1219.69 g/mol
• Exact Mass: 1218.71
• IUPAC Name: bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane
• SMILES: C.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1CCC(C2CCCCC2)CC1.O=C(n1ccnc1)n1ccnc1.OC1CCC(C2CCCCC2)CC1
• InChI: InChI=1S/C15H24F2O2.2C14H21OS.C12H22O.C7H6N4O.C3H4F2O2.CH4/c1-15(16,17)14(18)19-13-9-7-12(8-10-13)11-5-3-2-4-6-11;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h11-13H,2-10H2,1H3;2*4-7H,8-11H2,1-3H3;10-13H,1-9H2;1-6H;1H3,(H,6,7);1H4/q;2*+1
• InChIKey: UVWLINLFPYFVND-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 155.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.69
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane?

The IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane (CID 161208162) is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane.

What is the SMILES notation for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane?

The canonical SMILES for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane is C.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1CCC(C2CCCCC2)CC1.O=C(n1ccnc1)n1ccnc1.OC1CCC(C2CCCCC2)CC1.

What is the InChIKey of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane?

The InChIKey is UVWLINLFPYFVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O2.2C14H21OS.C12H22O.C7H6N4O.C3H4F2O2.CH4/c1-15(16,17)14(18)19-13-9-7-12(8-10-13)11-5-3-2-4-6-11;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h11-13H,2-10H2,1H3;2*4-7H,8-11H2,1-3H3;10-13H,1-9H2;1-6H;1H3,(H,6,7);1H4/q;2*+1;;;;.

What are the key properties of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane?

bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane has a molecular weight of 1219.69 g/mol, XLogP of 15.38, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);4-cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane is sourced from PubChem (CID 161208162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).