2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione

C41H33NO2 — CID 134173407

IUPAC2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C(C)C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)cc1
InChIInChI=1S/C41H33NO2/c1-24-13-17-30(18-14-24)42-35-12-8-7-11-34(35)41(3,4)38-31-19-15-26(21-29(31)16-20-36(38)42)25(2)37-39(43)32-22-27-9-5-6-10-28(27)23-33(32)40(37)44/h5-23,25,37H,1-4H3
InChIKeyWKZLYTKIFYOHGC-UHFFFAOYSA-N
MW571.72 g/mol
LogP10.21
Rot. Bonds3

About 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione

2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 134173407) has the molecular formula C41H33NO2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione
PubChem CID134173407
Molecular FormulaC41H33NO2
Molecular Weight571.72 g/mol
Exact Mass571.25
IUPAC Name2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C(C)C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)cc1
InChIInChI=1S/C41H33NO2/c1-24-13-17-30(18-14-24)42-35-12-8-7-11-34(35)41(3,4)38-31-19-15-26(21-29(31)16-20-36(38)42)25(2)37-39(43)32-22-27-9-5-6-10-28(27)23-33(32)40(37)44/h5-23,25,37H,1-4H3
InChIKeyWKZLYTKIFYOHGC-UHFFFAOYSA-N
XLogP10.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-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 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione (CID 134173407) is 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione is Cc1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C(C)C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)cc1.
What is the InChIKey of 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is WKZLYTKIFYOHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO2/c1-24-13-17-30(18-14-24)42-35-12-8-7-11-34(35)41(3,4)38-31-19-15-26(21-29(31)16-20-36(38)42)25(2)37-39(43)32-22-27-9-5-6-10-28(27)23-33(32)40(37)44/h5-23,25,37H,1-4H3.
What are the key properties of 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione?
2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 571.72 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[12,12-dimethyl-7-(4-methylphenyl)benzo[a]acridin-3-yl]ethyl]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 134173407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).