2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile

C47H61N4OSe2+ — CID 136677617

About 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile

2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile (PubChem CID 136677617) has the molecular formula C47H61N4OSe2+ and a molecular weight of 855.95 g/mol. Its IUPAC name is 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile
• PubChem CID: 136677617
• Molecular Formula: C47H61N4OSe2+
• Molecular Weight: 855.95 g/mol
• Exact Mass: 857.32
• IUPAC Name: 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile
• SMILES: CCCCCCCCCCCCN1C(=CC2=C(C(=C=N)C#N)C(=Cc3[se]c4ccccc4[n+]3CCCCCCCCCCCC)C2=O)[Se]c2ccccc21
• InChI: InChI=1S/C47H61N4OSe2/c1-3-5-7-9-11-13-15-17-19-25-31-50-40-27-21-23-29-42(40)53-44(50)33-38-46(37(35-48)36-49)39(47(38)52)34-45-51(41-28-22-24-30-43(41)54-45)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-34,48H,3-20,25-26,31-32H2,1-2H3/q+1
• InChIKey: ZFWQZCNNKDOOTR-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 71.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.95
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile?

The IUPAC name of 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile (CID 136677617) is 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile.

What is the SMILES notation for 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile?

The canonical SMILES for 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile is CCCCCCCCCCCCN1C(=CC2=C(C(=C=N)C#N)C(=Cc3[se]c4ccccc4[n+]3CCCCCCCCCCCC)C2=O)[Se]c2ccccc21.

What is the InChIKey of 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile?

The InChIKey is ZFWQZCNNKDOOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N4OSe2/c1-3-5-7-9-11-13-15-17-19-25-31-50-40-27-21-23-29-42(40)53-44(50)33-38-46(37(35-48)36-49)39(47(38)52)34-45-51(41-28-22-24-30-43(41)54-45)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-34,48H,3-20,25-26,31-32H2,1-2H3/q+1.

What are the key properties of 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile?

2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile has a molecular weight of 855.95 g/mol, XLogP of 10.68, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile is sourced from PubChem (CID 136677617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).