1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione

C28H15NO4 — CID 6700

IUPAC1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21
InChIInChI=1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H
InChIKeyWITKIIIPSSFHST-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.98
Rot. Bonds2

About 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione

1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione (PubChem CID 6700) has the molecular formula C28H15NO4 and a molecular weight of 429.43 g/mol. Its IUPAC name is 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
PubChem CID6700
Molecular FormulaC28H15NO4
Molecular Weight429.43 g/mol
Exact Mass429.10
IUPAC Name1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21
InChIInChI=1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H
InChIKeyWITKIIIPSSFHST-UHFFFAOYSA-N
XLogP4.98
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
The IUPAC name of 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione (CID 6700) is 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
The canonical SMILES for 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21.
What is the InChIKey of 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
The InChIKey is WITKIIIPSSFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H.
What are the key properties of 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione has a molecular weight of 429.43 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione is sourced from PubChem (CID 6700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).