N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid

C42H25N3O6 — CID 136680233

About N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid

N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid (PubChem CID 136680233) has the molecular formula C42H25N3O6 and a molecular weight of 667.68 g/mol. Its IUPAC name is N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid.

Molecular Properties

• Compound Name: N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid
• PubChem CID: 136680233
• Molecular Formula: C42H25N3O6
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.17
• IUPAC Name: N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid
• SMILES: O=C1c2cccc(Nc3cccc4c3C(=O)c3cccc(/N=C(\O)c5ccccc5)c3C4=O)c2C(=O)c2cccc(/N=C(\O)c3ccccc3)c21
• InChI: InChI=1S/C42H25N3O6/c46-37-27-17-9-21-31(44-41(50)23-11-3-1-4-12-23)35(27)39(48)25-15-7-19-29(33(25)37)43-30-20-8-16-26-34(30)38(47)28-18-10-22-32(36(28)40(26)49)45-42(51)24-13-5-2-6-14-24/h1-22,43H,(H,44,50)(H,45,51)
• InChIKey: INRJLKFJRQCGOR-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 145.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid?

The IUPAC name of N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid (CID 136680233) is N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid.

What is the SMILES notation for N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid?

The canonical SMILES for N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid is O=C1c2cccc(Nc3cccc4c3C(=O)c3cccc(/N=C(\O)c5ccccc5)c3C4=O)c2C(=O)c2cccc(/N=C(\O)c3ccccc3)c21.

What is the InChIKey of N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid?

The InChIKey is INRJLKFJRQCGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O6/c46-37-27-17-9-21-31(44-41(50)23-11-3-1-4-12-23)35(27)39(48)25-15-7-19-29(33(25)37)43-30-20-8-16-26-34(30)38(47)28-18-10-22-32(36(28)40(26)49)45-42(51)24-13-5-2-6-14-24/h1-22,43H,(H,44,50)(H,45,51).

What are the key properties of N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid?

N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid has a molecular weight of 667.68 g/mol, XLogP of 8.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzenecarboximidic acid is sourced from PubChem (CID 136680233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).