1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione

C26H11F6NO2S — CID 139730396

IUPAC1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(F)c(Sc3ccccc3)c(Nc3c(F)c(F)cc(F)c3F)c(F)c21
InChIInChI=1S/C26H11F6NO2S/c27-14-10-15(28)19(30)22(18(14)29)33-23-20(31)16-17(21(32)26(23)36-11-6-2-1-3-7-11)25(35)13-9-5-4-8-12(13)24(16)34/h1-10,33H
InChIKeyZDPZPHSNJOKDNJ-UHFFFAOYSA-N
MW515.43 g/mol
LogP7.19
Rot. Bonds4

About 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione

1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione (PubChem CID 139730396) has the molecular formula C26H11F6NO2S and a molecular weight of 515.43 g/mol. Its IUPAC name is 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione
PubChem CID139730396
Molecular FormulaC26H11F6NO2S
Molecular Weight515.43 g/mol
Exact Mass515.04
IUPAC Name1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(F)c(Sc3ccccc3)c(Nc3c(F)c(F)cc(F)c3F)c(F)c21
InChIInChI=1S/C26H11F6NO2S/c27-14-10-15(28)19(30)22(18(14)29)33-23-20(31)16-17(21(32)26(23)36-11-6-2-1-3-7-11)25(35)13-9-5-4-8-12(13)24(16)34/h1-10,33H
InChIKeyZDPZPHSNJOKDNJ-UHFFFAOYSA-N
XLogP7.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate
CID 18970707
4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione
CID 139657033
1,2,3,4-tetrafluoro-5,6-bis(phenylsulfanyl)benzene
CID 12686597
1-anilino-4-phenylsulfanylanthracene-9,10-dione
CID 154117825
2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione
CID 70449155
1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione
CID 146457214
1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 22899487
1-(4-phenylphenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 71414553
1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 89229492
3-fluoro-4-phenylsulfanylbenzaldehyde
CID 63803868
N'-(2,3,5,6-tetrafluorophenyl)benzenesulfonohydrazide
CID 2478133
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione?
The IUPAC name of 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione (CID 139730396) is 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione?
The canonical SMILES for 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(F)c(Sc3ccccc3)c(Nc3c(F)c(F)cc(F)c3F)c(F)c21.
What is the InChIKey of 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione?
The InChIKey is ZDPZPHSNJOKDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11F6NO2S/c27-14-10-15(28)19(30)22(18(14)29)33-23-20(31)16-17(21(32)26(23)36-11-6-2-1-3-7-11)25(35)13-9-5-4-8-12(13)24(16)34/h1-10,33H.
What are the key properties of 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione?
1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione has a molecular weight of 515.43 g/mol, XLogP of 7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione is sourced from PubChem (CID 139730396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).