[[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

C33H24F9O2PS2 — CID 139989865

IUPAC[[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1cccc(Sc2ccc(-c3cc(OC)ccc3Sc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C33H23F3O2S2.F6P/c1-38-26-14-19-31(40-28-17-12-25(13-18-28)33(34,35)36)30(21-26)22-10-15-27(16-11-22)39-29-9-5-8-24(20-29)32(37)23-6-3-2-4-7-23;1-7(2,3,4,5)6/h2-21H,1H3;/q;-1/p+1
InChIKeyDLKDHDVTWAMLGE-UHFFFAOYSA-O
MW718.64 g/mol
LogP13.01
Rot. Bonds8

About [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

[[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (PubChem CID 139989865) has the molecular formula C33H24F9O2PS2 and a molecular weight of 718.64 g/mol. Its IUPAC name is [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.

Molecular Properties

Compound Name[[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
PubChem CID139989865
Molecular FormulaC33H24F9O2PS2
Molecular Weight718.64 g/mol
Exact Mass718.08
IUPAC Name[[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1cccc(Sc2ccc(-c3cc(OC)ccc3Sc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C33H23F3O2S2.F6P/c1-38-26-14-19-31(40-28-17-12-25(13-18-28)33(34,35)36)30(21-26)22-10-15-27(16-11-22)39-29-9-5-8-24(20-29)32(37)23-6-3-2-4-7-23;1-7(2,3,4,5)6/h2-21H,1H3;/q;-1/p+1
InChIKeyDLKDHDVTWAMLGE-UHFFFAOYSA-O
XLogP13.01
TPSA30.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.64
LogP ≤ 513.01
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

[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
Bis(4-fluorophenyl)-[4-[4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]sulfanium
CID 87292456
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989828
[[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-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989848
[[4-(2-Benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] perchlorate
CID 139989850

Frequently Asked Questions

What is the IUPAC name of [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The IUPAC name of [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (CID 139989865) is [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.
What is the SMILES notation for [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The canonical SMILES for [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1cccc(Sc2ccc(-c3cc(OC)ccc3Sc3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The InChIKey is DLKDHDVTWAMLGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H23F3O2S2.F6P/c1-38-26-14-19-31(40-28-17-12-25(13-18-28)33(34,35)36)30(21-26)22-10-15-27(16-11-22)39-29-9-5-8-24(20-29)32(37)23-6-3-2-4-7-23;1-7(2,3,4,5)6/h2-21H,1H3;/q;-1/p+1.
What are the key properties of [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
[[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate has a molecular weight of 718.64 g/mol, XLogP of 13.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[4-[5-methoxy-2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is sourced from PubChem (CID 139989865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).