2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile

C22H6N6Se2 — CID 158291839

IUPAC2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=c1\nc2ccc3c4ccc5nc(=C(C#N)C#N)[se]c5c4ccc3c2[se]1
InChIInChI=1S/C22H6N6Se2/c1-26-18(10-25)22-28-17-7-5-13-12-4-6-16-19(29-21(27-16)11(8-23)9-24)14(12)2-3-15(13)20(17)30-22/h2-7H/b22-18+
InChIKeyZSWIUSLACLOSOI-RELWKKBWSA-N
MW512.25 g/mol
LogP1.95
Rot. Bonds

About 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile

2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile (PubChem CID 158291839) has the molecular formula C22H6N6Se2 and a molecular weight of 512.25 g/mol. Its IUPAC name is 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile
PubChem CID158291839
Molecular FormulaC22H6N6Se2
Molecular Weight512.25 g/mol
Exact Mass513.90
IUPAC Name2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=c1\nc2ccc3c4ccc5nc(=C(C#N)C#N)[se]c5c4ccc3c2[se]1
InChIInChI=1S/C22H6N6Se2/c1-26-18(10-25)22-28-17-7-5-13-12-4-6-16-19(29-21(27-16)11(8-23)9-24)14(12)2-3-15(13)20(17)30-22/h2-7H/b22-18+
InChIKeyZSWIUSLACLOSOI-RELWKKBWSA-N
XLogP1.95
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(17E)-17-[cyano(isocyano)methylidene]-5,18-diselena-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]propanedinitrile
CID 158685609
2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile
CID 158356348
2-[(15E)-15-[cyano(isocyano)methylidene]-3,16-dithia-5,14-diazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1,5,7,9,11,13,17,19,21-nonaen-4-ylidene]propanedinitrile
CID 159679323
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
CID 171050901
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile
CID 137092650
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 59760724
2-[5-[cyano(isocyano)methylidene]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
CID 22964366

Frequently Asked Questions

What is the IUPAC name of 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile?
The IUPAC name of 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile (CID 158291839) is 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile?
The canonical SMILES for 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=c1\nc2ccc3c4ccc5nc(=C(C#N)C#N)[se]c5c4ccc3c2[se]1.
What is the InChIKey of 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile?
The InChIKey is ZSWIUSLACLOSOI-RELWKKBWSA-N. The full InChI is InChI=1S/C22H6N6Se2/c1-26-18(10-25)22-28-17-7-5-13-12-4-6-16-19(29-21(27-16)11(8-23)9-24)14(12)2-3-15(13)20(17)30-22/h2-7H/b22-18+.
What are the key properties of 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile?
2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile has a molecular weight of 512.25 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile is sourced from PubChem (CID 158291839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).