diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

C41H29F18IO6S4 — CID 87706394

About diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (PubChem CID 87706394) has the molecular formula C41H29F18IO6S4 and a molecular weight of 1214.81 g/mol. Its IUPAC name is diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).

Molecular Properties

• Compound Name: diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
• PubChem CID: 87706394
• Molecular Formula: C41H29F18IO6S4
• Molecular Weight: 1214.81 g/mol
• Exact Mass: 1213.96
• IUPAC Name: diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
• SMILES: Cc1cc(C)c([I+]c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)c(C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C33H29IS2.2C4HF9O3S/c1-24-22-25(2)33(26(3)23-24)34-27-14-16-28(17-15-27)35-29-18-20-32(21-19-29)36(30-10-6-4-7-11-30)31-12-8-5-9-13-31;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-23H,1-3H3;2*(H,14,15,16)/q+2;;/p-2
• InChIKey: HVDMMSFFDHJWBX-UHFFFAOYSA-L
• XLogP: 9.90
• TPSA: 114.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.81
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?

The IUPAC name of diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (CID 87706394) is diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).

What is the SMILES notation for diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?

The canonical SMILES for diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is Cc1cc(C)c([I+]c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)c(C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?

The InChIKey is HVDMMSFFDHJWBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H29IS2.2C4HF9O3S/c1-24-22-25(2)33(26(3)23-24)34-27-14-16-28(17-15-27)35-29-18-20-32(21-19-29)36(30-10-6-4-7-11-30)31-12-8-5-9-13-31;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-23H,1-3H3;2*(H,14,15,16)/q+2;;/p-2.

What are the key properties of diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?

diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) has a molecular weight of 1214.81 g/mol, XLogP of 9.90, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is sourced from PubChem (CID 87706394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).