(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole

C28H28ClN2Se2+ — CID 177408590

About (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole

(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole (PubChem CID 177408590) has the molecular formula C28H28ClN2Se2+ and a molecular weight of 585.92 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole.

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole
• PubChem CID: 177408590
• Molecular Formula: C28H28ClN2Se2+
• Molecular Weight: 585.92 g/mol
• Exact Mass: 587.03
• IUPAC Name: (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole
• SMILES: CCN1/C(=C\C=C2\CCCC(/C=C/c3[se]c4ccccc4[n+]3CC)=C2Cl)[Se]c2ccccc21
• InChI: InChI=1S/C28H28ClN2Se2/c1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27/h5-8,12-19H,3-4,9-11H2,1-2H3/q+1
• InChIKey: NPYZBPFDVQUDHO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.92
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole?

The IUPAC name of (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole (CID 177408590) is (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole.

What is the SMILES notation for (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole?

The canonical SMILES for (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole is CCN1/C(=C\C=C2\CCCC(/C=C/c3[se]c4ccccc4[n+]3CC)=C2Cl)[Se]c2ccccc21.

What is the InChIKey of (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole?

The InChIKey is NPYZBPFDVQUDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN2Se2/c1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27/h5-8,12-19H,3-4,9-11H2,1-2H3/q+1.

What are the key properties of (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole?

(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole has a molecular weight of 585.92 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole is sourced from PubChem (CID 177408590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).