2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C39H24F3NO2S — CID 159989836

About 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 159989836) has the molecular formula C39H24F3NO2S and a molecular weight of 627.69 g/mol. Its IUPAC name is 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 159989836
• Molecular Formula: C39H24F3NO2S
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.15
• IUPAC Name: 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC1(C(F)(F)F)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc21
• InChI: InChI=1S/C39H24F3NO2S/c1-38(39(40,41)42)33-20-27(43(25-12-4-2-5-13-25)26-14-6-3-7-15-26)16-17-29(33)37-34(38)22-28(46-37)21-32-35(44)30-18-23-10-8-9-11-24(23)19-31(30)36(32)45/h2-22H,1H3
• InChIKey: SLJNQSWAOSAMBT-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 159989836) is 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C(F)(F)F)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc21.

What is the InChIKey of 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is SLJNQSWAOSAMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F3NO2S/c1-38(39(40,41)42)33-20-27(43(25-12-4-2-5-13-25)26-14-6-3-7-15-26)16-17-29(33)37-34(38)22-28(46-37)21-32-35(44)30-18-23-10-8-9-11-24(23)19-31(30)36(32)45/h2-22H,1H3.

What are the key properties of 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 627.69 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 159989836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).