[4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate

C22H25F6N2PS — CID 10719988

IUPAC[4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate
SMILESCC1=CC(=C2C=CC(=[N+](C)C)C=C2)SC(c2ccc(N(C)C)cc2)=C1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C22H25N2S.F6P/c1-16-14-21(17-6-10-19(11-7-17)23(2)3)25-22(15-16)18-8-12-20(13-9-18)24(4)5;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1
InChIKeyCEUKPKAMDYLYNT-UHFFFAOYSA-N
MW494.49 g/mol
LogP8.26
Rot. Bonds2

About [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate

[4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 10719988) has the molecular formula C22H25F6N2PS and a molecular weight of 494.49 g/mol. Its IUPAC name is [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID10719988
Molecular FormulaC22H25F6N2PS
Molecular Weight494.49 g/mol
Exact Mass494.14
IUPAC Name[4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate
SMILESCC1=CC(=C2C=CC(=[N+](C)C)C=C2)SC(c2ccc(N(C)C)cc2)=C1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C22H25N2S.F6P/c1-16-14-21(17-6-10-19(11-7-17)23(2)3)25-22(15-16)18-8-12-20(13-9-18)24(4)5;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1
InChIKeyCEUKPKAMDYLYNT-UHFFFAOYSA-N
XLogP8.26
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Gentian violet cation
CID 3468
Malachite green cation
CID 11295
C.I. Solvent Violet 8
CID 164877
[4-[4,6-Bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 10390844
[4-[6-Tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 16750557
[4-[4-[4-(Dimethylamino)phenyl]-6-ethylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 44424101
[4-[6-(4-Aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate
CID 44588258
[3-(Dimethylamino)-12-phenylbenzo[b]selenoxanthen-8-ylidene]-dimethylazanium hexafluorophosphate
CID 127044487
[10-(Dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 127045139
[10-(Dimethylamino)-7-phenylbenzo[c]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 127045140
[3-(Dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate
CID 127045141
[6-(Dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 12138426

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate (CID 10719988) is [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate is CC1=CC(=C2C=CC(=[N+](C)C)C=C2)SC(c2ccc(N(C)C)cc2)=C1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is CEUKPKAMDYLYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2S.F6P/c1-16-14-21(17-6-10-19(11-7-17)23(2)3)25-22(15-16)18-8-12-20(13-9-18)24(4)5;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1.
What are the key properties of [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate?
[4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 494.49 g/mol, XLogP of 8.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 10719988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).