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

C22H6N6Se2 — CID 158685609

IUPAC2-[(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
SMILES[C-]#[N+]/C(C#N)=c1\nc2cc3ccc4cc5nc(=C(C#N)C#N)[se]c5cc4c3cc2[se]1
InChIInChI=1S/C22H6N6Se2/c1-26-18(10-25)22-28-17-5-12-3-2-11-4-16-19(29-21(27-16)13(8-23)9-24)6-14(11)15(12)7-20(17)30-22/h2-7H/b22-18+
InChIKeyXQTZOTHRNOEGMB-RELWKKBWSA-N
MW512.25 g/mol
LogP1.95
Rot. Bonds

About 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

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 (PubChem CID 158685609) has the molecular formula C22H6N6Se2 and a molecular weight of 512.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158685609
Molecular FormulaC22H6N6Se2
Molecular Weight512.25 g/mol
Exact Mass513.90
IUPAC Name2-[(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
SMILES[C-]#[N+]/C(C#N)=c1\nc2cc3ccc4cc5nc(=C(C#N)C#N)[se]c5cc4c3cc2[se]1
InChIInChI=1S/C22H6N6Se2/c1-26-18(10-25)22-28-17-5-12-3-2-11-4-16-19(29-21(27-16)13(8-23)9-24)6-14(11)15(12)7-20(17)30-22/h2-7H/b22-18+
InChIKeyXQTZOTHRNOEGMB-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-[(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 with MolForge

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Related Compounds

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
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-[(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-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
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-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467
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
(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile
CID 58083832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=c1\nc2cc3ccc4cc5nc(=C(C#N)C#N)[se]c5cc4c3cc2[se]1.
What is the InChIKey of 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?
The InChIKey is XQTZOTHRNOEGMB-RELWKKBWSA-N. The full InChI is InChI=1S/C22H6N6Se2/c1-26-18(10-25)22-28-17-5-12-3-2-11-4-16-19(29-21(27-16)13(8-23)9-24)6-14(11)15(12)7-20(17)30-22/h2-7H/b22-18+.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 158685609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).