1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione

C38H26N2O3S — CID 18970669

IUPAC1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(S)c2C(=O)c2c(Nc3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(Nc3ccccc3)c21
InChIInChI=1S/C38H26N2O3S/c41-27-21-22-28(44)32-31(27)37(42)33-34(38(32)43)36(40-26-19-11-4-12-20-26)30(24-15-7-2-8-16-24)29(23-13-5-1-6-14-23)35(33)39-25-17-9-3-10-18-25/h1-22,39-41,44H
InChIKeyHKFVHLZUVMNUSE-UHFFFAOYSA-N
MW590.70 g/mol
LogP9.28
Rot. Bonds6

About 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione

1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione (PubChem CID 18970669) has the molecular formula C38H26N2O3S and a molecular weight of 590.70 g/mol. Its IUPAC name is 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione
PubChem CID18970669
Molecular FormulaC38H26N2O3S
Molecular Weight590.70 g/mol
Exact Mass590.17
IUPAC Name1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(S)c2C(=O)c2c(Nc3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(Nc3ccccc3)c21
InChIInChI=1S/C38H26N2O3S/c41-27-21-22-28(44)32-31(27)37(42)33-34(38(32)43)36(40-26-19-11-4-12-20-26)30(24-15-7-2-8-16-24)29(23-13-5-1-6-14-23)35(33)39-25-17-9-3-10-18-25/h1-22,39-41,44H
InChIKeyHKFVHLZUVMNUSE-UHFFFAOYSA-N
XLogP9.28
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 59.28
H-Bond Donors ≤ 54
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione?
The IUPAC name of 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione (CID 18970669) is 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione?
The canonical SMILES for 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione is O=C1c2c(O)ccc(S)c2C(=O)c2c(Nc3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(Nc3ccccc3)c21.
What is the InChIKey of 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione?
The InChIKey is HKFVHLZUVMNUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O3S/c41-27-21-22-28(44)32-31(27)37(42)33-34(38(32)43)36(40-26-19-11-4-12-20-26)30(24-15-7-2-8-16-24)29(23-13-5-1-6-14-23)35(33)39-25-17-9-3-10-18-25/h1-22,39-41,44H.
What are the key properties of 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione?
1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione has a molecular weight of 590.70 g/mol, XLogP of 9.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dianilino-5-hydroxy-2,3-diphenyl-8-sulfanylanthracene-9,10-dione is sourced from PubChem (CID 18970669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).