3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile

C36H22N2O2Se — CID 140718587

About 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile

3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile (PubChem CID 140718587) has the molecular formula C36H22N2O2Se and a molecular weight of 593.54 g/mol. Its IUPAC name is 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile.

Molecular Properties

• Compound Name: 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile
• PubChem CID: 140718587
• Molecular Formula: C36H22N2O2Se
• Molecular Weight: 593.54 g/mol
• Exact Mass: 594.08
• IUPAC Name: 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile
• SMILES: Cc1cccc2c(N(c3cccc(C#N)c3)c3ccc(C=C4C(=O)c5cc6ccccc6cc5C4=O)[se]3)cccc12
• InChI: InChI=1S/C36H22N2O2Se/c1-22-7-4-13-29-28(22)12-6-14-33(29)38(26-11-5-8-23(17-26)21-37)34-16-15-27(41-34)20-32-35(39)30-18-24-9-2-3-10-25(24)19-31(30)36(32)40/h2-20H,1H3
• InChIKey: CZLHOAUYOSNOHJ-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 61.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	8.16
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': '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 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile?

The IUPAC name of 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile (CID 140718587) is 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile.

What is the SMILES notation for 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile?

The canonical SMILES for 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile is Cc1cccc2c(N(c3cccc(C#N)c3)c3ccc(C=C4C(=O)c5cc6ccccc6cc5C4=O)[se]3)cccc12.

What is the InChIKey of 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile?

The InChIKey is CZLHOAUYOSNOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O2Se/c1-22-7-4-13-29-28(22)12-6-14-33(29)38(26-11-5-8-23(17-26)21-37)34-16-15-27(41-34)20-32-35(39)30-18-24-9-2-3-10-25(24)19-31(30)36(32)40/h2-20H,1H3.

What are the key properties of 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile?

3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile has a molecular weight of 593.54 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile is sourced from PubChem (CID 140718587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).