2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C43H35NO2 — CID 51348973

About 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 51348973) has the molecular formula C43H35NO2 and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 51348973
• Molecular Formula: C43H35NO2
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.27
• IUPAC Name: 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC(C)(C)c1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)cc1
• InChI: InChI=1S/C43H35NO2/c1-42(2,3)30-16-18-31(19-17-30)44-37-13-9-8-12-36(37)43(4,5)39-32-20-14-26(22-29(32)15-21-38(39)44)23-35-40(45)33-24-27-10-6-7-11-28(27)25-34(33)41(35)46/h6-25H,1-5H3
• InChIKey: MOXFPVWNOWKYJJ-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	10.86
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-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 51348973) is 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC(C)(C)c1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)cc1.

What is the InChIKey of 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is MOXFPVWNOWKYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35NO2/c1-42(2,3)30-16-18-31(19-17-30)44-37-13-9-8-12-36(37)43(4,5)39-32-20-14-26(22-29(32)15-21-38(39)44)23-35-40(45)33-24-27-10-6-7-11-28(27)25-34(33)41(35)46/h6-25H,1-5H3.

What are the key properties of 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 597.76 g/mol, XLogP of 10.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 51348973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).