1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione

C26H17NO2S2 — CID 89229492

IUPAC1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
SMILESNc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccccc4)c2C3=O)cc1
InChIInChI=1S/C26H17NO2S2/c27-16-12-14-18(15-13-16)31-22-11-5-9-20-24(22)26(29)19-8-4-10-21(23(19)25(20)28)30-17-6-2-1-3-7-17/h1-15H,27H2
InChIKeyATVKZRLHSUFZAK-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.35
Rot. Bonds4

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

1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione (PubChem CID 89229492) has the molecular formula C26H17NO2S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
PubChem CID89229492
Molecular FormulaC26H17NO2S2
Molecular Weight439.56 g/mol
Exact Mass439.07
IUPAC Name1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
SMILESNc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccccc4)c2C3=O)cc1
InChIInChI=1S/C26H17NO2S2/c27-16-12-14-18(15-13-16)31-22-11-5-9-20-24(22)26(29)19-8-4-10-21(23(19)25(20)28)30-17-6-2-1-3-7-17/h1-15H,27H2
InChIKeyATVKZRLHSUFZAK-UHFFFAOYSA-N
XLogP6.35
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylphenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 71414553
2-(4-aminophenyl)-6-phenylsulfanylaniline
CID 68785876
2-(2-aminophenyl)-3-phenylsulfanylaniline
CID 68792613
1-phenylsulfanylbiphenylene
CID 68821739
1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione
CID 18791830
1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 22899487
4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione
CID 20781479
1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 54202372
1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
CID 22759166
2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline
CID 142730597
1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione
CID 142461028
1-[4-[4-(2,3-diphenylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanyl-2,3-diphenylbenzene
CID 152689266

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione (CID 89229492) is 1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione is Nc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccccc4)c2C3=O)cc1.
What is the InChIKey of 1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione?
The InChIKey is ATVKZRLHSUFZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO2S2/c27-16-12-14-18(15-13-16)31-22-11-5-9-20-24(22)26(29)19-8-4-10-21(23(19)25(20)28)30-17-6-2-1-3-7-17/h1-15H,27H2.
What are the key properties of 1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione?
1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione has a molecular weight of 439.56 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 89229492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).