1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione

C26H16N2O4S — CID 22759166

IUPAC1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2cccc(Sc3ccccc3)c2C(=O)c2cccc(Nc3ccc([N+](=O)[O-])cc3)c21
InChIInChI=1S/C26H16N2O4S/c29-25-20-9-5-11-22(33-18-6-2-1-3-7-18)24(20)26(30)19-8-4-10-21(23(19)25)27-16-12-14-17(15-13-16)28(31)32/h1-15,27H
InChIKeySTDPCQZORQLZPO-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.26
Rot. Bonds5

About 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione

1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione (PubChem CID 22759166) has the molecular formula C26H16N2O4S and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
PubChem CID22759166
Molecular FormulaC26H16N2O4S
Molecular Weight452.49 g/mol
Exact Mass452.08
IUPAC Name1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2cccc(Sc3ccccc3)c2C(=O)c2cccc(Nc3ccc([N+](=O)[O-])cc3)c21
InChIInChI=1S/C26H16N2O4S/c29-25-20-9-5-11-22(33-18-6-2-1-3-7-18)24(20)26(30)19-8-4-10-21(23(19)25)27-16-12-14-17(15-13-16)28(31)32/h1-15,27H
InChIKeySTDPCQZORQLZPO-UHFFFAOYSA-N
XLogP6.26
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nitroanilino)anthracene-9,10-dione
CID 631257
1-anilino-4-phenylsulfanylanthracene-9,10-dione
CID 154117825
1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 22899487
N-(4-nitrophenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108513105
1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione
CID 177280300
1-(4-phenylphenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 71414553
1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 89229492
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506
2-(4-nitroanilino)phenol
CID 14224817
N-(4-nitrophenyl)-2-nitrosoaniline
CID 14968784
1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
CID 177280281
2-N-(4-nitrophenyl)benzene-1,2-diamine
CID 13095074

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione (CID 22759166) is 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione is O=C1c2cccc(Sc3ccccc3)c2C(=O)c2cccc(Nc3ccc([N+](=O)[O-])cc3)c21.
What is the InChIKey of 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione?
The InChIKey is STDPCQZORQLZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O4S/c29-25-20-9-5-11-22(33-18-6-2-1-3-7-18)24(20)26(30)19-8-4-10-21(23(19)25)27-16-12-14-17(15-13-16)28(31)32/h1-15,27H.
What are the key properties of 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione?
1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione has a molecular weight of 452.49 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 22759166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).