[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

C32H20F11O2PS2 — CID 139989955

IUPAC[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1ccccc1Sc1ccc(-c2cc(OC)ccc2Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C32H19F5O2S2.F6P/c1-39-20-13-16-25(41-32-29(36)27(34)26(33)28(35)30(32)37)23(17-20)18-11-14-21(15-12-18)40-24-10-6-5-9-22(24)31(38)19-7-3-2-4-8-19;1-7(2,3,4,5)6/h2-17H,1H3;/q;-1/p+1
InChIKeyOFQJYCKNBBNHOL-UHFFFAOYSA-O
MW740.60 g/mol
LogP12.68
Rot. Bonds8

About [[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (PubChem CID 139989955) has the molecular formula C32H20F11O2PS2 and a molecular weight of 740.60 g/mol. Its IUPAC name is [[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.

Molecular Properties

Compound Name[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
PubChem CID139989955
Molecular FormulaC32H20F11O2PS2
Molecular Weight740.60 g/mol
Exact Mass740.05
IUPAC Name[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1ccccc1Sc1ccc(-c2cc(OC)ccc2Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C32H19F5O2S2.F6P/c1-39-20-13-16-25(41-32-29(36)27(34)26(33)28(35)30(32)37)23(17-20)18-11-14-21(15-12-18)40-24-10-6-5-9-22(24)31(38)19-7-3-2-4-8-19;1-7(2,3,4,5)6/h2-17H,1H3;/q;-1/p+1
InChIKeyOFQJYCKNBBNHOL-UHFFFAOYSA-O
XLogP12.68
TPSA30.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.60
LogP ≤ 512.68
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989925
[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139989888
[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139748100
1-(2,5-dimethoxyphenyl)sulfanyl-2,3,4,5,6-pentafluorobenzene
CID 15536075
[(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate
CID 139748093
2-(4-chlorophenyl)-1-[2-(4-chlorophenyl)-4-methoxyphenyl]sulfanyl-4-methoxybenzene
CID 141399604
[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819
[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone
CID 174960866
[2-(4-fluorophenyl)sulfanylphenyl]-phenylmethanone
CID 157369619
ethene;[[4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethylidene]oxidanium
CID 145376899
1-methoxy-4-(2-methylsulfanylphenyl)sulfanylbenzene
CID 132916371
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958

Frequently Asked Questions

What is the IUPAC name of [[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The IUPAC name of [[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (CID 139989955) is [[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.
What is the SMILES notation for [[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The canonical SMILES for [[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1ccccc1Sc1ccc(-c2cc(OC)ccc2Sc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The InChIKey is OFQJYCKNBBNHOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H19F5O2S2.F6P/c1-39-20-13-16-25(41-32-29(36)27(34)26(33)28(35)30(32)37)23(17-20)18-11-14-21(15-12-18)40-24-10-6-5-9-22(24)31(38)19-7-3-2-4-8-19;1-7(2,3,4,5)6/h2-17H,1H3;/q;-1/p+1.
What are the key properties of [[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate has a molecular weight of 740.60 g/mol, XLogP of 12.68, 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-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is sourced from PubChem (CID 139989955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).