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

C27H28F6N3PS — CID 44588258

IUPAC[4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N)cc3)=C2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C27H27N3S.F6P/c1-29(2)24-13-7-19(8-14-24)22-17-26(20-5-11-23(28)12-6-20)31-27(18-22)21-9-15-25(16-10-21)30(3)4;1-7(2,3,4,5)6/h5-18,28H,1-4H3;/q;-1/p+1
InChIKeyHCIHPIYMVVDNIT-UHFFFAOYSA-O
MW571.57 g/mol
LogP8.98
Rot. Bonds3

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

[4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 44588258) has the molecular formula C27H28F6N3PS and a molecular weight of 571.57 g/mol. Its IUPAC name is [4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID44588258
Molecular FormulaC27H28F6N3PS
Molecular Weight571.57 g/mol
Exact Mass571.16
IUPAC Name[4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N)cc3)=C2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C27H27N3S.F6P/c1-29(2)24-13-7-19(8-14-24)22-17-26(20-5-11-23(28)12-6-20)31-27(18-22)21-9-15-25(16-10-21)30(3)4;1-7(2,3,4,5)6/h5-18,28H,1-4H3;/q;-1/p+1
InChIKeyHCIHPIYMVVDNIT-UHFFFAOYSA-O
XLogP8.98
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate (CID 44588258) is [4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate is CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N)cc3)=C2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is HCIHPIYMVVDNIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3S.F6P/c1-29(2)24-13-7-19(8-14-24)22-17-26(20-5-11-23(28)12-6-20)31-27(18-22)21-9-15-25(16-10-21)30(3)4;1-7(2,3,4,5)6/h5-18,28H,1-4H3;/q;-1/p+1.
What are the key properties of [4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate?
[4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 571.57 g/mol, XLogP of 8.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-aminophenyl)-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 44588258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).