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

C65H16N30O — CID 157440257

IUPAC2-[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
SMILESN#Cc1cc2c(cc1C#N)=NC(=O)N=2.[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)cc(C(C#N)=C2N=c3cc([N+]#[C-])c([N+]#[C-])cc3=N2)n1.[C-]#[N+]Cc1nc(CC#N)cc(C(C#N)=C2N=c3cc([N+]#[C-])c([N+]#[C-])cc3=N2)n1
InChIInChI=1S/C37H7N17.C19H7N9.C9H2N4O/c1-43-22-8-30-29(7-19(22)14-40)53-37(54-30)33(46-4)36-47-23(20(15-41)34-49-27-5-17(12-38)18(13-39)6-28(27)50-34)9-24(48-36)21(16-42)35-51-31-10-25(44-2)26(45-3)11-32(31)52-35;1-22-10-18-25-11(4-5-20)6-13(26-18)12(9-21)19-27-16-7-14(23-2)15(24-3)8-17(16)28-19;10-3-5-1-7-8(2-6(5)4-11)13-9(14)12-7/h5-11H;6-8H,4,10H2;1-2H/b37-33-;;
InChIKeyBRPAZEODQYEKIE-BAWFPOEBSA-N
MW1233.05 g/mol
LogP4.54
Rot. Bonds6

About 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

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 (PubChem CID 157440257) has the molecular formula C65H16N30O and a molecular weight of 1233.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157440257
Molecular FormulaC65H16N30O
Molecular Weight1233.05 g/mol
Exact Mass1232.21
IUPAC Name2-[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
SMILESN#Cc1cc2c(cc1C#N)=NC(=O)N=2.[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)cc(C(C#N)=C2N=c3cc([N+]#[C-])c([N+]#[C-])cc3=N2)n1.[C-]#[N+]Cc1nc(CC#N)cc(C(C#N)=C2N=c3cc([N+]#[C-])c([N+]#[C-])cc3=N2)n1
InChIInChI=1S/C37H7N17.C19H7N9.C9H2N4O/c1-43-22-8-30-29(7-19(22)14-40)53-37(54-30)33(46-4)36-47-23(20(15-41)34-49-27-5-17(12-38)18(13-39)6-28(27)50-34)9-24(48-36)21(16-42)35-51-31-10-25(44-2)26(45-3)11-32(31)52-35;1-22-10-18-25-11(4-5-20)6-13(26-18)12(9-21)19-27-16-7-14(23-2)15(24-3)8-17(16)28-19;10-3-5-1-7-8(2-6(5)4-11)13-9(14)12-7/h5-11H;6-8H,4,10H2;1-2H/b37-33-;;
InChIKeyBRPAZEODQYEKIE-BAWFPOEBSA-N
XLogP4.54
TPSA436.86 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.05
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc2c(cc1C#N)=NC(=O)N=2.[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)cc(C(C#N)=C2N=c3cc([N+]#[C-])c([N+]#[C-])cc3=N2)n1.[C-]#[N+]Cc1nc(CC#N)cc(C(C#N)=C2N=c3cc([N+]#[C-])c([N+]#[C-])cc3=N2)n1.
What is the InChIKey of 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?
The InChIKey is BRPAZEODQYEKIE-BAWFPOEBSA-N. The full InChI is InChI=1S/C37H7N17.C19H7N9.C9H2N4O/c1-43-22-8-30-29(7-19(22)14-40)53-37(54-30)33(46-4)36-47-23(20(15-41)34-49-27-5-17(12-38)18(13-39)6-28(27)50-34)9-24(48-36)21(16-42)35-51-31-10-25(44-2)26(45-3)11-32(31)52-35;1-22-10-18-25-11(4-5-20)6-13(26-18)12(9-21)19-27-16-7-14(23-2)15(24-3)8-17(16)28-19;10-3-5-1-7-8(2-6(5)4-11)13-9(14)12-7/h5-11H;6-8H,4,10H2;1-2H/b37-33-;;.
What are the key properties of 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?
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 has a molecular weight of 1233.05 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157440257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).