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

C37H24N4O2 — CID 168736223

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

2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736223) has the molecular formula C37H24N4O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736223
• Molecular Formula: C37H24N4O2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c(-c2ccccc2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H24N4O2/c1-40-35(25-12-6-3-7-13-25)39-37-36(40)38-32(41(37)28-18-16-24(17-19-28)23-10-4-2-5-11-23)22-31-33(42)29-20-26-14-8-9-15-27(26)21-30(29)34(31)43/h2-22H,1H3
• InChIKey: AVTSFPQTHTYFTP-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 69.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	7.71
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-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736223) is 2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2ccccc2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccc(-c2ccccc2)cc1.

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

The InChIKey is AVTSFPQTHTYFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4O2/c1-40-35(25-12-6-3-7-13-25)39-37-36(40)38-32(41(37)28-18-16-24(17-19-28)23-10-4-2-5-11-23)22-31-33(42)29-20-26-14-8-9-15-27(26)21-30(29)34(31)43/h2-22H,1H3.

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

2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 556.63 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).