2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C42H33NO2 — CID 121355534

About 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 121355534) has the molecular formula C42H33NO2 and a molecular weight of 583.73 g/mol. Its IUPAC name is 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 121355534
• Molecular Formula: C42H33NO2
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.25
• IUPAC Name: 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cc1cc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)cc(C)c1C
• InChI: InChI=1S/C42H33NO2/c1-24-18-31(19-25(2)26(24)3)43-37-13-9-8-12-36(37)42(4,5)39-32-16-14-27(20-30(32)15-17-38(39)43)21-35-40(44)33-22-28-10-6-7-11-29(28)23-34(33)41(35)45/h6-23H,1-5H3
• InChIKey: HKMIQLWDFQKTIP-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 121355534) is 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1cc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)cc(C)c1C.

What is the InChIKey of 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is HKMIQLWDFQKTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NO2/c1-24-18-31(19-25(2)26(24)3)43-37-13-9-8-12-36(37)42(4,5)39-32-16-14-27(20-30(32)15-17-38(39)43)21-35-40(44)33-22-28-10-6-7-11-29(28)23-34(33)41(35)45/h6-23H,1-5H3.

What are the key properties of 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 583.73 g/mol, XLogP of 10.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 121355534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).