tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate

C97H136F8N8O16S4+4 — CID 158402487

About tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate

tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate (PubChem CID 158402487) has the molecular formula C97H136F8N8O16S4+4 and a molecular weight of 1950.45 g/mol. Its IUPAC name is tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate
• PubChem CID: 158402487
• Molecular Formula: C97H136F8N8O16S4+4
• Molecular Weight: 1950.45 g/mol
• Exact Mass: 1948.88
• IUPAC Name: tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.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)OC1CCC2(CC1)OCCO2.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.O=C(n1ccnc1)n1ccnc1.OC1CCC2(CC1)OCCO2
• InChI: InChI=1S/4C14H21OS.C11H16F2O4.C8H14O3.C7H6N4O.2C6H6F2N2O.C3H4F2O2/c4*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-10(12,13)9(14)17-8-2-4-11(5-3-8)15-6-7-16-11;9-7-1-3-8(4-2-7)10-5-6-11-8;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7/h4*4-7H,8-11H2,1-3H3;8H,2-7H2,1H3;7,9H,1-6H2;1-6H;2*2-4H,1H3;1H3,(H,6,7)/q4*+1
• InChIKey: GYGUCGXKPMFHFX-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 280.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.45
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate?

The IUPAC name of tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate (CID 158402487) is tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate.

What is the SMILES notation for tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate?

The canonical SMILES for tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.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)OC1CCC2(CC1)OCCO2.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.O=C(n1ccnc1)n1ccnc1.OC1CCC2(CC1)OCCO2.

What is the InChIKey of tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate?

The InChIKey is GYGUCGXKPMFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H21OS.C11H16F2O4.C8H14O3.C7H6N4O.2C6H6F2N2O.C3H4F2O2/c4*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-10(12,13)9(14)17-8-2-4-11(5-3-8)15-6-7-16-11;9-7-1-3-8(4-2-7)10-5-6-11-8;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7/h4*4-7H,8-11H2,1-3H3;8H,2-7H2,1H3;7,9H,1-6H2;1-6H;2*2-4H,1H3;1H3,(H,6,7)/q4*+1;;;;;;.

What are the key properties of tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate?

tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate has a molecular weight of 1950.45 g/mol, XLogP of 18.18, 9 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate is sourced from PubChem (CID 158402487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).