2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile

C26H10Cl2N4Se2 — CID 171734462

IUPAC2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2ccc(Cl)cc2)/c(=c2\[se]c(=C(C#N)C#N)cc2-c2ccc(Cl)cc2)[se]1
InChIInChI=1S/C26H10Cl2N4Se2/c1-31-26(32-2)23-12-21(16-5-9-19(28)10-6-16)25(34-23)24-20(15-3-7-18(27)8-4-15)11-22(33-24)17(13-29)14-30/h3-12H/b25-24+
InChIKeyHZJDENVPGJMBAD-OCOZRVBESA-N
MW607.22 g/mol
LogP4.83
Rot. Bonds2

About 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile

2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile (PubChem CID 171734462) has the molecular formula C26H10Cl2N4Se2 and a molecular weight of 607.22 g/mol. Its IUPAC name is 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile
PubChem CID171734462
Molecular FormulaC26H10Cl2N4Se2
Molecular Weight607.22 g/mol
Exact Mass607.86
IUPAC Name2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2ccc(Cl)cc2)/c(=c2\[se]c(=C(C#N)C#N)cc2-c2ccc(Cl)cc2)[se]1
InChIInChI=1S/C26H10Cl2N4Se2/c1-31-26(32-2)23-12-21(16-5-9-19(28)10-6-16)25(34-23)24-20(15-3-7-18(27)8-4-15)11-22(33-24)17(13-29)14-30/h3-12H/b25-24+
InChIKeyHZJDENVPGJMBAD-OCOZRVBESA-N
XLogP4.83
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.22
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile
CID 171734426
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile
CID 171734477
3-(4-chlorophenyl)-4-fluorobenzonitrile
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2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile
CID 171734471
2-[(5E)-5-[5-(diisocyanomethylidene)furan-2-ylidene]furan-2-ylidene]propanedinitrile
CID 171734518
2-(4-chlorophenyl)benzonitrile;hydrochloride
CID 175053913
5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
CID 142726083
2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
CID 76766325
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile
CID 171734511
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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile (CID 171734462) is 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1cc(-c2ccc(Cl)cc2)/c(=c2\[se]c(=C(C#N)C#N)cc2-c2ccc(Cl)cc2)[se]1.
What is the InChIKey of 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile?
The InChIKey is HZJDENVPGJMBAD-OCOZRVBESA-N. The full InChI is InChI=1S/C26H10Cl2N4Se2/c1-31-26(32-2)23-12-21(16-5-9-19(28)10-6-16)25(34-23)24-20(15-3-7-18(27)8-4-15)11-22(33-24)17(13-29)14-30/h3-12H/b25-24+.
What are the key properties of 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile?
2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile has a molecular weight of 607.22 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-(4-chlorophenyl)-5-[3-(4-chlorophenyl)-5-(diisocyanomethylidene)selenophen-2-ylidene]selenophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 171734462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).