1-anilino-4-phenylsulfanylanthracene-9,10-dione

C26H17NO2S — CID 154117825

IUPAC1-anilino-4-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Sc3ccccc3)ccc(Nc3ccccc3)c21
InChIInChI=1S/C26H17NO2S/c28-25-19-13-7-8-14-20(19)26(29)24-22(30-18-11-5-2-6-12-18)16-15-21(23(24)25)27-17-9-3-1-4-10-17/h1-16,27H
InChIKeyNNWKGAAVRVDIQS-UHFFFAOYSA-N
MW407.49 g/mol
LogP6.36
Rot. Bonds4

About 1-anilino-4-phenylsulfanylanthracene-9,10-dione

1-anilino-4-phenylsulfanylanthracene-9,10-dione (PubChem CID 154117825) has the molecular formula C26H17NO2S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-anilino-4-phenylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-anilino-4-phenylsulfanylanthracene-9,10-dione
PubChem CID154117825
Molecular FormulaC26H17NO2S
Molecular Weight407.49 g/mol
Exact Mass407.10
IUPAC Name1-anilino-4-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Sc3ccccc3)ccc(Nc3ccccc3)c21
InChIInChI=1S/C26H17NO2S/c28-25-19-13-7-8-14-20(19)26(29)24-22(30-18-11-5-2-6-12-18)16-15-21(23(24)25)27-17-9-3-1-4-10-17/h1-16,27H
InChIKeyNNWKGAAVRVDIQS-UHFFFAOYSA-N
XLogP6.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-anilinoanthracene-9,10-dione
CID 20419
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506
2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid
CID 23498209
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
CID 22759166
(E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide
CID 142149922
1,4-dianilino-6-hydroxyanthracene-9,10-dione
CID 86048148
1-N,4-N-diphenyl-2-phenylsulfanylbenzene-1,4-diamine
CID 12035327
1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
CID 58960649
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 22899487
4-anilino-10-methylideneanthracen-9-one
CID 56629150

Frequently Asked Questions

What is the IUPAC name of 1-anilino-4-phenylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-anilino-4-phenylsulfanylanthracene-9,10-dione (CID 154117825) is 1-anilino-4-phenylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-anilino-4-phenylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-anilino-4-phenylsulfanylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Sc3ccccc3)ccc(Nc3ccccc3)c21.
What is the InChIKey of 1-anilino-4-phenylsulfanylanthracene-9,10-dione?
The InChIKey is NNWKGAAVRVDIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO2S/c28-25-19-13-7-8-14-20(19)26(29)24-22(30-18-11-5-2-6-12-18)16-15-21(23(24)25)27-17-9-3-1-4-10-17/h1-16,27H.
What are the key properties of 1-anilino-4-phenylsulfanylanthracene-9,10-dione?
1-anilino-4-phenylsulfanylanthracene-9,10-dione has a molecular weight of 407.49 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-4-phenylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 154117825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).