1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione

C26H17NO3S — CID 18970540

IUPAC1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione
SMILESNc1c2c(cc(-c3ccccc3)c1-c1ccccc1)C(=O)c1c(S)ccc(O)c1C2=O
InChIInChI=1S/C26H17NO3S/c27-24-20(15-9-5-2-6-10-15)16(14-7-3-1-4-8-14)13-17-21(24)26(30)22-18(28)11-12-19(31)23(22)25(17)29/h1-13,28,31H,27H2
InChIKeyIDMIYRZKLHAUJS-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.37
Rot. Bonds2

About 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione

1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione (PubChem CID 18970540) has the molecular formula C26H17NO3S and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione
PubChem CID18970540
Molecular FormulaC26H17NO3S
Molecular Weight423.49 g/mol
Exact Mass423.09
IUPAC Name1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione
SMILESNc1c2c(cc(-c3ccccc3)c1-c1ccccc1)C(=O)c1c(S)ccc(O)c1C2=O
InChIInChI=1S/C26H17NO3S/c27-24-20(15-9-5-2-6-10-15)16(14-7-3-1-4-8-14)13-17-21(24)26(30)22-18(28)11-12-19(31)23(22)25(17)29/h1-13,28,31H,27H2
InChIKeyIDMIYRZKLHAUJS-UHFFFAOYSA-N
XLogP5.37
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9,10-Anthracenedione, 1-amino-4-hydroxy-2-[(4-hydroxyphenyl)thio]-
CID 106145
5,12-Naphthacenedione, 1-amino-6,11-dihydroxy-
CID 98539
1-Amino-4-hydroxy-2-mercaptoanthra-9,10-quinone
CID 412445
8-Amino-1-oxy-3-methylanthrachinon
CID 129646071
Tribenzoyl-4-aminophenol
CID 129678179
4-(1-Amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride
CID 177394884
6-Amino-11-hydroxytetracene-5,12-dione
CID 236874
1,4-Dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione
CID 18970669
4-Amino-1,8-dihydroxy-5-phenylsulfanyl-2,7-bis(3,5,5-trimethylhexyl)anthracene-9,10-dione
CID 20449890
4-Amino-1,8-dihydroxy-2,7-di(nonyl)-5-phenylsulfanylanthracene-9,10-dione
CID 20449894
4-Amino-1,5-dihydroxy-2,6-di(nonyl)-8-phenylsulfanylanthracene-9,10-dione
CID 20449897
1,5-Diamino-4,8-dihydroxy-2-[2-(4-pentylcyclohexyl)phenyl]anthracene-9,10-dione
CID 20454954

Frequently Asked Questions

What is the IUPAC name of 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione?
The IUPAC name of 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione (CID 18970540) is 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione is Nc1c2c(cc(-c3ccccc3)c1-c1ccccc1)C(=O)c1c(S)ccc(O)c1C2=O.
What is the InChIKey of 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione?
The InChIKey is IDMIYRZKLHAUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO3S/c27-24-20(15-9-5-2-6-10-15)16(14-7-3-1-4-8-14)13-17-21(24)26(30)22-18(28)11-12-19(31)23(22)25(17)29/h1-13,28,31H,27H2.
What are the key properties of 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione?
1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione has a molecular weight of 423.49 g/mol, XLogP of 5.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione is sourced from PubChem (CID 18970540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).