2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile

C36H6N18 — CID 156623495

IUPAC2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
SMILES[C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(C(C#N)=C2N=c3cc(C#N)c(C#N)cc3=N2)nc(C(C#N)=C2N=c3cc([N+]#[C-])c([N+]#[C-])cc3=N2)n1
InChIInChI=1S/C36H6N18/c1-42-21-8-27-26(7-18(21)13-39)50-35(51-27)30(45-4)36-53-33(19(14-40)31-46-24-5-16(11-37)17(12-38)6-25(24)47-31)52-34(54-36)20(15-41)32-48-28-9-22(43-2)23(44-3)10-29(28)49-32/h5-10H/b35-30-
InChIKeyGTOFWLWLGYYYPC-GXVXDJONSA-N
MW690.57 g/mol
LogP1.93
Rot. Bonds3

About 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile

2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile (PubChem CID 156623495) has the molecular formula C36H6N18 and a molecular weight of 690.57 g/mol. Its IUPAC name is 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
PubChem CID156623495
Molecular FormulaC36H6N18
Molecular Weight690.57 g/mol
Exact Mass690.10
IUPAC Name2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
SMILES[C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(C(C#N)=C2N=c3cc(C#N)c(C#N)cc3=N2)nc(C(C#N)=C2N=c3cc([N+]#[C-])c([N+]#[C-])cc3=N2)n1
InChIInChI=1S/C36H6N18/c1-42-21-8-27-26(7-18(21)13-39)50-35(51-27)30(45-4)36-53-33(19(14-40)31-46-24-5-16(11-37)17(12-38)6-25(24)47-31)52-34(54-36)20(15-41)32-48-28-9-22(43-2)23(44-3)10-29(28)49-32/h5-10H/b35-30-
InChIKeyGTOFWLWLGYYYPC-GXVXDJONSA-N
XLogP1.93
TPSA249.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.57
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile with MolForge

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Related Compounds

2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile
CID 156623484
2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
CID 156623570
2-[cyano-[6-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-2-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]pyrimidin-4-yl]methylidene]benzimidazole-5,6-dicarbonitrile;2-[6-(cyanomethyl)-2-(isocyanomethyl)pyrimidin-4-yl]-2-(5,6-diisocyanobenzimidazol-2-ylidene)acetonitrile;2-oxobenzimidazole-5,6-dicarbonitrile
CID 157440257
(2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile
CID 159720447
(2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile
CID 157336693
2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-6-isocyano-1,3-benzoxazole-5-carbonitrile
CID 156623415
(2Z)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]acetonitrile
CID 160889220
16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile
CID 58988996
5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile
CID 170528805
11,16-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,17-tetracarbonitrile
CID 123303930
2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile
CID 170528758
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile?
The IUPAC name of 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile (CID 156623495) is 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile.
What is the SMILES notation for 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile?
The canonical SMILES for 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile is [C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(C(C#N)=C2N=c3cc(C#N)c(C#N)cc3=N2)nc(C(C#N)=C2N=c3cc([N+]#[C-])c([N+]#[C-])cc3=N2)n1.
What is the InChIKey of 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile?
The InChIKey is GTOFWLWLGYYYPC-GXVXDJONSA-N. The full InChI is InChI=1S/C36H6N18/c1-42-21-8-27-26(7-18(21)13-39)50-35(51-27)30(45-4)36-53-33(19(14-40)31-46-24-5-16(11-37)17(12-38)6-25(24)47-31)52-34(54-36)20(15-41)32-48-28-9-22(43-2)23(44-3)10-29(28)49-32/h5-10H/b35-30-.
What are the key properties of 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile?
2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile has a molecular weight of 690.57 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile is sourced from PubChem (CID 156623495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).