[[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate

C31H20BCl3F4OS2 — CID 142710056

IUPAC[[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate
SMILESF[B-](F)(F)F.[H]/[O+]=C(\c1ccccc1)c1ccc(Sc2ccc(-c3cc(Cl)ccc3Sc3ccc(Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C31H19Cl3OS2.BF4/c32-23-9-14-26(15-10-23)36-29-17-11-24(33)19-27(29)20-6-12-25(13-7-20)37-30-16-8-22(18-28(30)34)31(35)21-4-2-1-3-5-21;2-1(3,4)5/h1-19H;/q;-1/p+1
InChIKeyYJGLYAKDNNVOAU-UHFFFAOYSA-O
MW665.80 g/mol
LogP11.86
Rot. Bonds7

About [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate

[[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate (PubChem CID 142710056) has the molecular formula C31H20BCl3F4OS2 and a molecular weight of 665.80 g/mol. Its IUPAC name is [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate.

Molecular Properties

Compound Name[[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate
PubChem CID142710056
Molecular FormulaC31H20BCl3F4OS2
Molecular Weight665.80 g/mol
Exact Mass664.01
IUPAC Name[[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate
SMILESF[B-](F)(F)F.[H]/[O+]=C(\c1ccccc1)c1ccc(Sc2ccc(-c3cc(Cl)ccc3Sc3ccc(Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C31H19Cl3OS2.BF4/c32-23-9-14-26(15-10-23)36-29-17-11-24(33)19-27(29)20-6-12-25(13-7-20)37-30-16-8-22(18-28(30)34)31(35)21-4-2-1-3-5-21;2-1(3,4)5/h1-19H;/q;-1/p+1
InChIKeyYJGLYAKDNNVOAU-UHFFFAOYSA-O
XLogP11.86
TPSA21.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 511.86
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': 'heavy_metal', 'substructure': 'N/A'}

Analyze [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate with MolForge

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Related Compounds

[(4-chlorophenyl)-[4-[4-(4-phenylsulfanylphenyl)phenyl]sulfanylphenyl]methylidene]oxidanium hexafluorophosphate
CID 139748093
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
CID 22619594
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989955
[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 71231895
ethene;[[4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethylidene]oxidanium
CID 145376899
[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989925
[3-chloro-4-[4-[4-fluoro-2-(5-fluoro-2-methylphenyl)phenyl]sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 163687570
4-bromo-2-chloro-1-(4-chlorophenyl)sulfanylbenzene
CID 91876660
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenylsulfanium;pentafluoro-λ5-stibane;fluoride
CID 172867106
[3-chloro-4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 145162699
5-chloro-2-(4-chlorophenyl)sulfanylphenol
CID 21430256

Frequently Asked Questions

What is the IUPAC name of [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate?
The IUPAC name of [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate (CID 142710056) is [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate.
What is the SMILES notation for [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate?
The canonical SMILES for [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate is F[B-](F)(F)F.[H]/[O+]=C(\c1ccccc1)c1ccc(Sc2ccc(-c3cc(Cl)ccc3Sc3ccc(Cl)cc3)cc2)c(Cl)c1.
What is the InChIKey of [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate?
The InChIKey is YJGLYAKDNNVOAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H19Cl3OS2.BF4/c32-23-9-14-26(15-10-23)36-29-17-11-24(33)19-27(29)20-6-12-25(13-7-20)37-30-16-8-22(18-28(30)34)31(35)21-4-2-1-3-5-21;2-1(3,4)5/h1-19H;/q;-1/p+1.
What are the key properties of [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate?
[[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate has a molecular weight of 665.80 g/mol, XLogP of 11.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-4-[4-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium tetrafluoroborate is sourced from PubChem (CID 142710056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).