1,4,5,8-tetrabenzylanthracene-9,10-dione

C42H32O2 — CID 175027629

IUPAC1,4,5,8-tetrabenzylanthracene-9,10-dione
SMILESO=C1c2c(Cc3ccccc3)ccc(Cc3ccccc3)c2C(=O)c2c(Cc3ccccc3)ccc(Cc3ccccc3)c21
InChIInChI=1S/C42H32O2/c43-41-37-33(25-29-13-5-1-6-14-29)21-22-34(26-30-15-7-2-8-16-30)38(37)42(44)40-36(28-32-19-11-4-12-20-32)24-23-35(39(40)41)27-31-17-9-3-10-18-31/h1-24H,25-28H2
InChIKeySSGDYHSDGRXBBR-UHFFFAOYSA-N
MW568.72 g/mol
LogP8.83
Rot. Bonds8

About 1,4,5,8-tetrabenzylanthracene-9,10-dione

1,4,5,8-tetrabenzylanthracene-9,10-dione (PubChem CID 175027629) has the molecular formula C42H32O2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 1,4,5,8-tetrabenzylanthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetrabenzylanthracene-9,10-dione
PubChem CID175027629
Molecular FormulaC42H32O2
Molecular Weight568.72 g/mol
Exact Mass568.24
IUPAC Name1,4,5,8-tetrabenzylanthracene-9,10-dione
SMILESO=C1c2c(Cc3ccccc3)ccc(Cc3ccccc3)c2C(=O)c2c(Cc3ccccc3)ccc(Cc3ccccc3)c21
InChIInChI=1S/C42H32O2/c43-41-37-33(25-29-13-5-1-6-14-29)21-22-34(26-30-15-7-2-8-16-30)38(37)42(44)40-36(28-32-19-11-4-12-20-32)24-23-35(39(40)41)27-31-17-9-3-10-18-31/h1-24H,25-28H2
InChIKeySSGDYHSDGRXBBR-UHFFFAOYSA-N
XLogP8.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 1,4,5,8-tetrabenzylanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetrabenzylanthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetrabenzylanthracene-9,10-dione (CID 175027629) is 1,4,5,8-tetrabenzylanthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetrabenzylanthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetrabenzylanthracene-9,10-dione is O=C1c2c(Cc3ccccc3)ccc(Cc3ccccc3)c2C(=O)c2c(Cc3ccccc3)ccc(Cc3ccccc3)c21.
What is the InChIKey of 1,4,5,8-tetrabenzylanthracene-9,10-dione?
The InChIKey is SSGDYHSDGRXBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O2/c43-41-37-33(25-29-13-5-1-6-14-29)21-22-34(26-30-15-7-2-8-16-30)38(37)42(44)40-36(28-32-19-11-4-12-20-32)24-23-35(39(40)41)27-31-17-9-3-10-18-31/h1-24H,25-28H2.
What are the key properties of 1,4,5,8-tetrabenzylanthracene-9,10-dione?
1,4,5,8-tetrabenzylanthracene-9,10-dione has a molecular weight of 568.72 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetrabenzylanthracene-9,10-dione is sourced from PubChem (CID 175027629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).