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

C24H6N6S2 — CID 159679323

IUPAC2-[(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
SMILES[C-]#[N+]/C(C#N)=c1\nc2cc3ccc4cc5nc(=C(C#N)C#N)sc5c5ccc(c2s1)c3c45
InChIInChI=1S/C24H6N6S2/c1-28-18(10-27)24-30-17-7-12-3-2-11-6-16-21(31-23(29-16)13(8-25)9-26)14-4-5-15(22(17)32-24)20(12)19(11)14/h2-7H/b24-18+
InChIKeySJQRGHOCRLKIPP-HKOYGPOVSA-N
MW442.49 g/mol
LogP4.55
Rot. Bonds

About 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

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 (PubChem CID 159679323) has the molecular formula C24H6N6S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID159679323
Molecular FormulaC24H6N6S2
Molecular Weight442.49 g/mol
Exact Mass442.01
IUPAC Name2-[(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
SMILES[C-]#[N+]/C(C#N)=c1\nc2cc3ccc4cc5nc(=C(C#N)C#N)sc5c5ccc(c2s1)c3c45
InChIInChI=1S/C24H6N6S2/c1-28-18(10-27)24-30-17-7-12-3-2-11-6-16-21(31-23(29-16)13(8-25)9-26)14-4-5-15(22(17)32-24)20(12)19(11)14/h2-7H/b24-18+
InChIKeySJQRGHOCRLKIPP-HKOYGPOVSA-N
XLogP4.55
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(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-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
(2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile
CID 160968020
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-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile
CID 171734471
(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile
CID 140854354
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707662
2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
CID 153465452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=c1\nc2cc3ccc4cc5nc(=C(C#N)C#N)sc5c5ccc(c2s1)c3c45.
What is the InChIKey of 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?
The InChIKey is SJQRGHOCRLKIPP-HKOYGPOVSA-N. The full InChI is InChI=1S/C24H6N6S2/c1-28-18(10-27)24-30-17-7-12-3-2-11-6-16-21(31-23(29-16)13(8-25)9-26)14-4-5-15(22(17)32-24)20(12)19(11)14/h2-7H/b24-18+.
What are the key properties of 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?
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 has a molecular weight of 442.49 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159679323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).