cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate

C128H108O11S5 — CID 158803553

About cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate

cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate (PubChem CID 158803553) has the molecular formula C128H108O11S5 and a molecular weight of 1982.60 g/mol. Its IUPAC name is cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate.

Molecular Properties

• Compound Name: cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate
• PubChem CID: 158803553
• Molecular Formula: C128H108O11S5
• Molecular Weight: 1982.60 g/mol
• Exact Mass: 1980.65
• IUPAC Name: cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate
• SMILES: O=C([O-])C1CCCCC1.O=C([O-])CCOc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H13S.3C18H15S.C9H10O3.C8H8O2.C7H12O2.2C7H6O2/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9(11)6-7-12-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;3*8-7(9)6-4-2-1-3-5-6/h2*1-13H;3*1-15H;1-5H,6-7H2,(H,10,11);1-5H,6H2,(H,9,10);6H,1-5H2,(H,8,9);2*1-5H,(H,8,9)/q5*+1;;;;;/p-5
• InChIKey: ITUFHGNHOFDWKR-UHFFFAOYSA-I
• XLogP: 26.41
• TPSA: 209.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.60
LogP ≤ 5	26.41
H-Bond Donors ≤ 5	0
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 cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate?

The IUPAC name of cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate (CID 158803553) is cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate.

What is the SMILES notation for cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate?

The canonical SMILES for cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate is O=C([O-])C1CCCCC1.O=C([O-])CCOc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate?

The InChIKey is ITUFHGNHOFDWKR-UHFFFAOYSA-I. The full InChI is InChI=1S/2C18H13S.3C18H15S.C9H10O3.C8H8O2.C7H12O2.2C7H6O2/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9(11)6-7-12-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;3*8-7(9)6-4-2-1-3-5-6/h2*1-13H;3*1-15H;1-5H,6-7H2,(H,10,11);1-5H,6H2,(H,9,10);6H,1-5H2,(H,8,9);2*1-5H,(H,8,9)/q5*+1;;;;;/p-5.

What are the key properties of cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate?

cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate has a molecular weight of 1982.60 g/mol, XLogP of 26.41, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexanecarboxylate;3-phenoxypropanoate;2-phenylacetate;bis(5-phenyldibenzothiophen-5-ium);tris(triphenylsulfanium);dibenzoate is sourced from PubChem (CID 158803553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).