[[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

C34H26F9O2PS2 — CID 139989836

About [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

[[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (PubChem CID 139989836) has the molecular formula C34H26F9O2PS2 and a molecular weight of 732.67 g/mol. Its IUPAC name is [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.

Molecular Properties

• Compound Name: [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
• PubChem CID: 139989836
• Molecular Formula: C34H26F9O2PS2
• Molecular Weight: 732.67 g/mol
• Exact Mass: 732.10
• IUPAC Name: [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
• SMILES: F[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1cc(Sc2ccc(-c3cc(OC)ccc3Sc3ccccc3C(F)(F)F)cc2)ccc1C
• InChI: InChI=1S/C34H25F3O2S2.F6P/c1-22-12-16-27(21-28(22)33(38)24-8-4-3-5-9-24)40-26-17-13-23(14-18-26)29-20-25(39-2)15-19-31(29)41-32-11-7-6-10-30(32)34(35,36)37;1-7(2,3,4,5)6/h3-21H,1-2H3;/q;-1/p+1
• InChIKey: SESXBDCCOMVBPN-UHFFFAOYSA-O
• XLogP: 13.32
• TPSA: 30.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.67
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?

The IUPAC name of [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (CID 139989836) is [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.

What is the SMILES notation for [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?

The canonical SMILES for [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1cc(Sc2ccc(-c3cc(OC)ccc3Sc3ccccc3C(F)(F)F)cc2)ccc1C.

What is the InChIKey of [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?

The InChIKey is SESXBDCCOMVBPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H25F3O2S2.F6P/c1-22-12-16-27(21-28(22)33(38)24-8-4-3-5-9-24)40-26-17-13-23(14-18-26)29-20-25(39-2)15-19-31(29)41-32-11-7-6-10-30(32)34(35,36)37;1-7(2,3,4,5)6/h3-21H,1-2H3;/q;-1/p+1.

What are the key properties of [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?

[[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate has a molecular weight of 732.67 g/mol, XLogP of 13.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is sourced from PubChem (CID 139989836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).