2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C41H31NO4 — CID 121359872

About 2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 121359872) has the molecular formula C41H31NO4 and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 121359872
• Molecular Formula: C41H31NO4
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.23
• IUPAC Name: 2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: COc1cc(OC)cc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)c1
• InChI: InChI=1S/C41H31NO4/c1-41(2)35-11-7-8-12-36(35)42(28-21-29(45-3)23-30(22-28)46-4)37-16-14-27-17-24(13-15-31(27)38(37)41)18-34-39(43)32-19-25-9-5-6-10-26(25)20-33(32)40(34)44/h5-23H,1-4H3
• InChIKey: XCOFOUNHIARGAF-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 121359872) is 2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is COc1cc(OC)cc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)c1.

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

The InChIKey is XCOFOUNHIARGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31NO4/c1-41(2)35-11-7-8-12-36(35)42(28-21-29(45-3)23-30(22-28)46-4)37-16-14-27-17-24(13-15-31(27)38(37)41)18-34-39(43)32-19-25-9-5-6-10-26(25)20-33(32)40(34)44/h5-23H,1-4H3.

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

2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 601.70 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 121359872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).