[(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate

C31H22ClF6OPS2 — CID 139748093

IUPAC[(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccc(Cl)cc1)c1ccc(Sc2ccc(-c3ccc(Sc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C31H21ClOS2.F6P/c32-26-14-6-24(7-15-26)31(33)25-12-20-30(21-13-25)35-29-18-10-23(11-19-29)22-8-16-28(17-9-22)34-27-4-2-1-3-5-27;1-7(2,3,4,5)6/h1-21H;/q;-1/p+1
InChIKeyGRWZHXCTSURRSG-UHFFFAOYSA-O
MW655.07 g/mol
LogP12.63
Rot. Bonds7

About [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate

[(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate (PubChem CID 139748093) has the molecular formula C31H22ClF6OPS2 and a molecular weight of 655.07 g/mol. Its IUPAC name is [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate.

Molecular Properties

Compound Name[(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate
PubChem CID139748093
Molecular FormulaC31H22ClF6OPS2
Molecular Weight655.07 g/mol
Exact Mass654.04
IUPAC Name[(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccc(Cl)cc1)c1ccc(Sc2ccc(-c3ccc(Sc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C31H21ClOS2.F6P/c32-26-14-6-24(7-15-26)31(33)25-12-20-30(21-13-25)35-29-18-10-23(11-19-29)22-8-16-28(17-9-22)34-27-4-2-1-3-5-27;1-7(2,3,4,5)6/h1-21H;/q;-1/p+1
InChIKeyGRWZHXCTSURRSG-UHFFFAOYSA-O
XLogP12.63
TPSA21.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.07
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

ethene;[[4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethylidene]oxidanium
CID 145376899
[[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate
CID 142710056
1-[4-(4-chlorophenyl)sulfanylphenyl]-N-(4-phenylphenyl)methanimine
CID 126113362
[chloro-(4-phenylphenyl)methylidene]oxidanium
CID 143439036
1-phenyl-2-(4-phenylsulfanylphenyl)benzene
CID 21416504
4-chloro-N-[(Z)-(4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 126197594
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
CID 22619594
4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one
CID 88573899
1-chloro-4-[4-(4-phenoxyphenyl)sulfanylphenoxy]benzene
CID 139804486
[4-(3-chlorophenyl)sulfanylphenyl]-phenylmethanone
CID 70168814
2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140904949
bis(4-diphenylsulfoniophenyl)-phenylsulfanium;diphenyl-[4-[phenyl-(4-phenylsulfanylphenyl)sulfonio]phenyl]sulfanium;(4-diphenylsulfoniophenyl)-diphenylsulfanium;[4-(4-diphenylsulfoniophenyl)phenyl]-diphenylsulfanium
CID 158008394

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate?
The IUPAC name of [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate (CID 139748093) is [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate.
What is the SMILES notation for [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate?
The canonical SMILES for [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccc(Cl)cc1)c1ccc(Sc2ccc(-c3ccc(Sc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate?
The InChIKey is GRWZHXCTSURRSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H21ClOS2.F6P/c32-26-14-6-24(7-15-26)31(33)25-12-20-30(21-13-25)35-29-18-10-23(11-19-29)22-8-16-28(17-9-22)34-27-4-2-1-3-5-27;1-7(2,3,4,5)6/h1-21H;/q;-1/p+1.
What are the key properties of [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate?
[(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate has a molecular weight of 655.07 g/mol, XLogP of 12.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate is sourced from PubChem (CID 139748093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).