[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

C34H26F9O2PS2 — CID 139989944

IUPAC[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1c(C)cccc1Sc1ccc(-c2cc(OC)ccc2Sc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C34H25F3O2S2.F6P/c1-22-9-8-14-31(32(22)33(38)24-10-4-3-5-11-24)40-26-18-15-23(16-19-26)27-21-25(39-2)17-20-29(27)41-30-13-7-6-12-28(30)34(35,36)37;1-7(2,3,4,5)6/h3-21H,1-2H3;/q;-1/p+1
InChIKeySJNLYLNHCGCOGY-UHFFFAOYSA-O
MW732.67 g/mol
LogP13.32
Rot. Bonds8

About [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (PubChem CID 139989944) has the molecular formula C34H26F9O2PS2 and a molecular weight of 732.67 g/mol. Its IUPAC name is [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.

Molecular Properties

Compound Name[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
PubChem CID139989944
Molecular FormulaC34H26F9O2PS2
Molecular Weight732.67 g/mol
Exact Mass732.10
IUPAC Name[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1c(C)cccc1Sc1ccc(-c2cc(OC)ccc2Sc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C34H25F3O2S2.F6P/c1-22-9-8-14-31(32(22)33(38)24-10-4-3-5-11-24)40-26-18-15-23(16-19-26)27-21-25(39-2)17-20-29(27)41-30-13-7-6-12-28(30)34(35,36)37;1-7(2,3,4,5)6/h3-21H,1-2H3;/q;-1/p+1
InChIKeySJNLYLNHCGCOGY-UHFFFAOYSA-O
XLogP13.32
TPSA30.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.67
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
CID 54238587
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
1-[4-[2-Fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
CID 58969639
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
[[5-[4-[5-Methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989836
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989838
[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
CID 139989841
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989844
[[4-(2-Benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] perchlorate
CID 139989850
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989853
[[3-[4-[5-Methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989865
[[4-(3-Benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989868

Frequently Asked Questions

What is the IUPAC name of [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The IUPAC name of [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (CID 139989944) is [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.
What is the SMILES notation for [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The canonical SMILES for [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1c(C)cccc1Sc1ccc(-c2cc(OC)ccc2Sc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The InChIKey is SJNLYLNHCGCOGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H25F3O2S2.F6P/c1-22-9-8-14-31(32(22)33(38)24-10-4-3-5-11-24)40-26-18-15-23(16-19-26)27-21-25(39-2)17-20-29(27)41-30-13-7-6-12-28(30)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 [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-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 [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is sourced from PubChem (CID 139989944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).