N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid

C44H22N2O8 — CID 170848279

About N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid

N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid (PubChem CID 170848279) has the molecular formula C44H22N2O8 and a molecular weight of 706.67 g/mol. Its IUPAC name is N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid.

Molecular Properties

• Compound Name: N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid
• PubChem CID: 170848279
• Molecular Formula: C44H22N2O8
• Molecular Weight: 706.67 g/mol
• Exact Mass: 706.14
• IUPAC Name: N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid
• SMILES: O=C1c2ccccc2C(=O)c2cc(/C(O)=N/c3cccc4c3C(=O)c3cccc(/N=C(\O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)c3C4=O)ccc21
• InChI: InChI=1S/C44H22N2O8/c47-37-23-7-1-3-9-25(23)39(49)31-19-21(15-17-27(31)37)43(53)45-33-13-5-11-29-35(33)41(51)30-12-6-14-34(36(30)42(29)52)46-44(54)22-16-18-28-32(20-22)40(50)26-10-4-2-8-24(26)38(28)48/h1-20H,(H,45,53)(H,46,54)
• InChIKey: CPHONHMAELUPOP-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 167.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.67
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid?

The IUPAC name of N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid (CID 170848279) is N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid.

What is the SMILES notation for N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid?

The canonical SMILES for N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid is O=C1c2ccccc2C(=O)c2cc(/C(O)=N/c3cccc4c3C(=O)c3cccc(/N=C(\O)c5ccc6c(c5)C(=O)c5ccccc5C6=O)c3C4=O)ccc21.

What is the InChIKey of N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid?

The InChIKey is CPHONHMAELUPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N2O8/c47-37-23-7-1-3-9-25(23)39(49)31-19-21(15-17-27(31)37)43(53)45-33-13-5-11-29-35(33)41(51)30-12-6-14-34(36(30)42(29)52)46-44(54)22-16-18-28-32(20-22)40(50)26-10-4-2-8-24(26)38(28)48/h1-20H,(H,45,53)(H,46,54).

What are the key properties of N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid?

N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid has a molecular weight of 706.67 g/mol, XLogP of 7.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(9,10-dioxoanthracen-2-yl)-hydroxymethylidene]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboximidic acid is sourced from PubChem (CID 170848279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).