(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile

C29H14N8 — CID 90981191

IUPAC(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(=C)/C(=C(/C#N)[N+]#[C-])C1(C)C.[C-]#[N+]/C(C#N)=C1\C(=C)/C(=C(/C#N)[N+]#[C-])c2ccccc21
InChIInChI=1S/C16H6N4.C13H8N4/c1-10-15(13(8-17)19-2)11-6-4-5-7-12(11)16(10)14(9-18)20-3;1-8-11(9(6-14)16-4)13(2,3)12(8)10(7-15)17-5/h4-7H,1H2;1H2,2-3H3/b15-13+,16-14+;11-9+,12-10+
InChIKeyZTIDTXKKHPBPAB-JSQZAUQXSA-N
MW474.49 g/mol
LogP6.54
Rot. Bonds

About (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 90981191) has the molecular formula C29H14N8 and a molecular weight of 474.49 g/mol. Its IUPAC name is (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID90981191
Molecular FormulaC29H14N8
Molecular Weight474.49 g/mol
Exact Mass474.13
IUPAC Name(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(=C)/C(=C(/C#N)[N+]#[C-])C1(C)C.[C-]#[N+]/C(C#N)=C1\C(=C)/C(=C(/C#N)[N+]#[C-])c2ccccc21
InChIInChI=1S/C16H6N4.C13H8N4/c1-10-15(13(8-17)19-2)11-6-4-5-7-12(11)16(10)14(9-18)20-3;1-8-11(9(6-14)16-4)13(2,3)12(8)10(7-15)17-5/h4-7H,1H2;1H2,2-3H3/b15-13+,16-14+;11-9+,12-10+
InChIKeyZTIDTXKKHPBPAB-JSQZAUQXSA-N
XLogP6.54
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile 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

(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile
CID 59942900
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
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-(4-methylphenyl)iminoinden-1-ylidene]-2-isocyanoacetonitrile
CID 20816602
2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile
CID 72576976
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
CID 58012957
(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
CID 59194421
2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
CID 76826386
(2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile
CID 158309627
2-[2-[[14-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile
CID 165104323
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
CID 153465452

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile (CID 90981191) is (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C(=C)/C(=C(/C#N)[N+]#[C-])C1(C)C.[C-]#[N+]/C(C#N)=C1\C(=C)/C(=C(/C#N)[N+]#[C-])c2ccccc21.
What is the InChIKey of (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is ZTIDTXKKHPBPAB-JSQZAUQXSA-N. The full InChI is InChI=1S/C16H6N4.C13H8N4/c1-10-15(13(8-17)19-2)11-6-4-5-7-12(11)16(10)14(9-18)20-3;1-8-11(9(6-14)16-4)13(2,3)12(8)10(7-15)17-5/h4-7H,1H2;1H2,2-3H3/b15-13+,16-14+;11-9+,12-10+.
What are the key properties of (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 474.49 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 90981191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).