1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione

C29H23NO2S — CID 22899487

IUPAC1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
SMILESCc1cc(C)c(Nc2cccc3c2C(=O)c2cccc(Sc4ccccc4)c2C3=O)c(C)c1
InChIInChI=1S/C29H23NO2S/c1-17-15-18(2)27(19(3)16-17)30-23-13-7-11-21-25(23)28(31)22-12-8-14-24(26(22)29(21)32)33-20-9-5-4-6-10-20/h4-16,30H,1-3H3
InChIKeyVOPUPNBLPVXFDT-UHFFFAOYSA-N
MW449.58 g/mol
LogP7.28
Rot. Bonds4

About 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione

1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione (PubChem CID 22899487) has the molecular formula C29H23NO2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
PubChem CID22899487
Molecular FormulaC29H23NO2S
Molecular Weight449.58 g/mol
Exact Mass449.14
IUPAC Name1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
SMILESCc1cc(C)c(Nc2cccc3c2C(=O)c2cccc(Sc4ccccc4)c2C3=O)c(C)c1
InChIInChI=1S/C29H23NO2S/c1-17-15-18(2)27(19(3)16-17)30-23-13-7-11-21-25(23)28(31)22-12-8-14-24(26(22)29(21)32)33-20-9-5-4-6-10-20/h4-16,30H,1-3H3
InChIKeyVOPUPNBLPVXFDT-UHFFFAOYSA-N
XLogP7.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 57.28
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-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
CID 22759166
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506
1-(4-phenylphenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 71414553
1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 89229492
1-anilino-4-phenylsulfanylanthracene-9,10-dione
CID 154117825
1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione
CID 18791830
1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione
CID 177280300
N'-(2-chloro-4,6-dimethylphenyl)-N-(2-phenylsulfanylphenyl)oxamide
CID 108515250
1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione
CID 22756931
1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 54202372
2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
CID 3460836
1-[4-(aminomethyl)-2,6-diethylanilino]anthracene-9,10-dione
CID 151870924

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione?
The IUPAC name of 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione (CID 22899487) is 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione is Cc1cc(C)c(Nc2cccc3c2C(=O)c2cccc(Sc4ccccc4)c2C3=O)c(C)c1.
What is the InChIKey of 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione?
The InChIKey is VOPUPNBLPVXFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO2S/c1-17-15-18(2)27(19(3)16-17)30-23-13-7-11-21-25(23)28(31)22-12-8-14-24(26(22)29(21)32)33-20-9-5-4-6-10-20/h4-16,30H,1-3H3.
What are the key properties of 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione?
1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione has a molecular weight of 449.58 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione is sourced from PubChem (CID 22899487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).