N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide

C42H25N3O6 — CID 5362451

IUPACN-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C42H25N3O6/c46-37-25-15-7-9-17-27(25)39(48)35-31(44-41(50)23-11-3-1-4-12-23)21-19-29(33(35)37)43-30-20-22-32(45-42(51)24-13-5-2-6-14-24)36-34(30)38(47)26-16-8-10-18-28(26)40(36)49/h1-22,43H,(H,44,50)(H,45,51)
InChIKeyOZMARZSNLQTLII-UHFFFAOYSA-N
MW667.68 g/mol
LogP7.49
Rot. Bonds6

About N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide

N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide (PubChem CID 5362451) has the molecular formula C42H25N3O6 and a molecular weight of 667.68 g/mol. Its IUPAC name is N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide
PubChem CID5362451
Molecular FormulaC42H25N3O6
Molecular Weight667.68 g/mol
Exact Mass667.17
IUPAC NameN-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C42H25N3O6/c46-37-25-15-7-9-17-27(25)39(48)35-31(44-41(50)23-11-3-1-4-12-23)21-19-29(33(35)37)43-30-20-22-32(45-42(51)24-13-5-2-6-14-24)36-34(30)38(47)26-16-8-10-18-28(26)40(36)49/h1-22,43H,(H,44,50)(H,45,51)
InChIKeyOZMARZSNLQTLII-UHFFFAOYSA-N
XLogP7.49
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.68
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide?
The IUPAC name of N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide (CID 5362451) is N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide.
What is the SMILES notation for N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide?
The canonical SMILES for N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide is O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide?
The InChIKey is OZMARZSNLQTLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O6/c46-37-25-15-7-9-17-27(25)39(48)35-31(44-41(50)23-11-3-1-4-12-23)21-19-29(33(35)37)43-30-20-22-32(45-42(51)24-13-5-2-6-14-24)36-34(30)38(47)26-16-8-10-18-28(26)40(36)49/h1-22,43H,(H,44,50)(H,45,51).
What are the key properties of N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide?
N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide has a molecular weight of 667.68 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide is sourced from PubChem (CID 5362451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).