(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole

C25H27N2Se2+ — CID 59729862

IUPAC(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole
SMILESCCN1/C(=C/C=C/C=C/C=C/C2[Se]c3ccccc3[NH+]2CC)[Se]c2ccccc21
InChIInChI=1S/C25H26N2Se2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19,24H,3-4H2,1-2H3/p+1/b6-5+,9-7+,18-8+,25-19-
InChIKeyLXODVIMZSSHUDL-YEAYPVSASA-O
MW513.43 g/mol
LogP2.27
Rot. Bonds6

About (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole

(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole (PubChem CID 59729862) has the molecular formula C25H27N2Se2+ and a molecular weight of 513.43 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole
PubChem CID59729862
Molecular FormulaC25H27N2Se2+
Molecular Weight513.43 g/mol
Exact Mass515.05
IUPAC Name(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole
SMILESCCN1/C(=C/C=C/C=C/C=C/C2[Se]c3ccccc3[NH+]2CC)[Se]c2ccccc21
InChIInChI=1S/C25H26N2Se2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19,24H,3-4H2,1-2H3/p+1/b6-5+,9-7+,18-8+,25-19-
InChIKeyLXODVIMZSSHUDL-YEAYPVSASA-O
XLogP2.27
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-[5-(3-ethyl-2H-1,3-benzoselenazol-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole
CID 163147517
3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium
CID 86138449
3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
CID 159299617
(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole
CID 6437095
3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole
CID 57355481
3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
CID 53422461
(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
CID 6441922
2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide
CID 59043309
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole
CID 177430740
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole
CID 3621482
(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
CID 177435875
(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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole?
The IUPAC name of (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole (CID 59729862) is (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole is CCN1/C(=C/C=C/C=C/C=C/C2[Se]c3ccccc3[NH+]2CC)[Se]c2ccccc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole?
The InChIKey is LXODVIMZSSHUDL-YEAYPVSASA-O. The full InChI is InChI=1S/C25H26N2Se2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19,24H,3-4H2,1-2H3/p+1/b6-5+,9-7+,18-8+,25-19-.
What are the key properties of (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole?
(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole has a molecular weight of 513.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoselenazole is sourced from PubChem (CID 59729862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).