2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C34H26N2O2SSi — CID 168736033

About 2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736033) has the molecular formula C34H26N2O2SSi and a molecular weight of 554.75 g/mol. Its IUPAC name is 2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736033
• Molecular Formula: C34H26N2O2SSi
• Molecular Weight: 554.75 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: C[Si](C)(C)c1ccc(-n2c(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc3sc(-c4ccccc4)cc32)cc1
• InChI: InChI=1S/C34H26N2O2SSi/c1-40(2,3)25-15-13-24(14-16-25)36-29-20-30(21-9-5-4-6-10-21)39-34(29)35-31(36)19-28-32(37)26-17-22-11-7-8-12-23(22)18-27(26)33(28)38/h4-20H,1-3H3
• InChIKey: IYFOAMBFVDLFCG-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 51.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.75
LogP ≤ 5	7.91
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': 'heavy_metal', '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-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736033) is 2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is C[Si](C)(C)c1ccc(-n2c(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc3sc(-c4ccccc4)cc32)cc1.

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

The InChIKey is IYFOAMBFVDLFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O2SSi/c1-40(2,3)25-15-13-24(14-16-25)36-29-20-30(21-9-5-4-6-10-21)39-34(29)35-31(36)19-28-32(37)26-17-22-11-7-8-12-23(22)18-27(26)33(28)38/h4-20H,1-3H3.

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

2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 554.75 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).