4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione

C26H18N2O4S2 — CID 163939420

IUPAC4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione
SMILESNc1cc(Sc2ccccc2)c(O)c2c1C(=O)c1c(O)c(Sc3ccccc3)cc(N)c1C2=O
InChIInChI=1S/C26H18N2O4S2/c27-15-11-17(33-13-7-3-1-4-8-13)23(29)21-19(15)26(32)22-20(25(21)31)16(28)12-18(24(22)30)34-14-9-5-2-6-10-14/h1-12,29-30H,27-28H2
InChIKeyRPSDRNUDAAHLAM-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.34
Rot. Bonds4

About 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione

4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione (PubChem CID 163939420) has the molecular formula C26H18N2O4S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione
PubChem CID163939420
Molecular FormulaC26H18N2O4S2
Molecular Weight486.57 g/mol
Exact Mass486.07
IUPAC Name4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione
SMILESNc1cc(Sc2ccccc2)c(O)c2c1C(=O)c1c(O)c(Sc3ccccc3)cc(N)c1C2=O
InChIInChI=1S/C26H18N2O4S2/c27-15-11-17(33-13-7-3-1-4-8-13)23(29)21-19(15)26(32)22-20(25(21)31)16(28)12-18(24(22)30)34-14-9-5-2-6-10-14/h1-12,29-30H,27-28H2
InChIKeyRPSDRNUDAAHLAM-UHFFFAOYSA-N
XLogP5.34
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione
CID 70542073
4-chloro-2,5-bis(phenylsulfanyl)aniline
CID 14765109
4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide
CID 121003354
5-phenylsulfanylbenzene-1,2,3,4-tetramine
CID 139667343
2-phenylsulfanylnaphthalene-1,4-diol
CID 15508792
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
4-amino-3-phenylsulfanylbenzenesulfonamide
CID 82899045
1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 89229492
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione
CID 11431787
ethane;4-methyl-2-phenylsulfanylnaphthalen-1-ol
CID 144779161
3-amino-6-(4-amino-2-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenol
CID 139928207

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione (CID 163939420) is 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione is Nc1cc(Sc2ccccc2)c(O)c2c1C(=O)c1c(O)c(Sc3ccccc3)cc(N)c1C2=O.
What is the InChIKey of 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione?
The InChIKey is RPSDRNUDAAHLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4S2/c27-15-11-17(33-13-7-3-1-4-8-13)23(29)21-19(15)26(32)22-20(25(21)31)16(28)12-18(24(22)30)34-14-9-5-2-6-10-14/h1-12,29-30H,27-28H2.
What are the key properties of 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione?
4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione has a molecular weight of 486.57 g/mol, XLogP of 5.34, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 163939420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).