2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C31H19FN4O2 — CID 168736237

About 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736237) has the molecular formula C31H19FN4O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736237
• Molecular Formula: C31H19FN4O2
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.15
• IUPAC Name: 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c(-c2ccc(F)cc2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1
• InChI: InChI=1S/C31H19FN4O2/c1-35-29(18-11-13-21(32)14-12-18)34-31-30(35)33-26(36(31)22-9-3-2-4-10-22)17-25-27(37)23-15-19-7-5-6-8-20(19)16-24(23)28(25)38/h2-17H,1H3
• InChIKey: GAFPHFWOCUASQZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 69.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736237) is 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2ccc(F)cc2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1.

What is the InChIKey of 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is GAFPHFWOCUASQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19FN4O2/c1-35-29(18-11-13-21(32)14-12-18)34-31-30(35)33-26(36(31)22-9-3-2-4-10-22)17-25-27(37)23-15-19-7-5-6-8-20(19)16-24(23)28(25)38/h2-17H,1H3.

What are the key properties of 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 498.52 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).