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

C34H6N16O — CID 156623415

IUPAC2-[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
SMILES[C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(/C(C#N)=C4/N=c5cc(C#N)c([N+]#[C-])cc5=N4)nc(-c4nc5cc(C#N)c([N+]#[C-])cc5o4)n3)c(C#N)c2=N1
InChIInChI=1S/C34H6N16O/c1-40-21-8-24-23(6-15(21)10-35)44-30(45-24)19(13-38)31-48-29(17-4-5-20-28(18(17)12-37)47-32(43-20)26(14-39)42-3)49-33(50-31)34-46-25-7-16(11-36)22(41-2)9-27(25)51-34/h4-9H/b30-19-,32-26+
InChIKeyMAMLUOOVPNSPCY-KQWPCGLBSA-N
MW654.53 g/mol
LogP3.07
Rot. Bonds3

About 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

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 (PubChem CID 156623415) has the molecular formula C34H6N16O and a molecular weight of 654.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID156623415
Molecular FormulaC34H6N16O
Molecular Weight654.53 g/mol
Exact Mass654.09
IUPAC Name2-[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
SMILES[C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(/C(C#N)=C4/N=c5cc(C#N)c([N+]#[C-])cc5=N4)nc(-c4nc5cc(C#N)c([N+]#[C-])cc5o4)n3)c(C#N)c2=N1
InChIInChI=1S/C34H6N16O/c1-40-21-8-24-23(6-15(21)10-35)44-30(45-24)19(13-38)31-48-29(17-4-5-20-28(18(17)12-37)47-32(43-20)26(14-39)42-3)49-33(50-31)34-46-25-7-16(11-36)22(41-2)9-27(25)51-34/h4-9H/b30-19-,32-26+
InChIKeyMAMLUOOVPNSPCY-KQWPCGLBSA-N
XLogP3.07
TPSA246.17 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.53
LogP ≤ 53.07
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-[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 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
(2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile
CID 156623393
(2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile
CID 159600386
(2E)-5-[4-[(Z)-cyano-(4,6-difluorobenzimidazol-2-ylidene)methyl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile
CID 156623561
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
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
(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-(4-cyano-2,3,5,6-tetrafluorophenyl)-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[(Z)-cyano-(4-cyano-7-isocyanobenzimidazol-2-ylidene)methyl]-6-(3-cyano-5-isocyanophenyl)-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-(4-cyano-2,3,5,6-tetrafluorophenyl)-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[(Z)-cyano-(4,6-difluorobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[(Z)-cyano-(4,6-difluorobenzimidazol-2-ylidene)methyl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(E)-cyano-[5-methyl-6-(trifluoromethyl)benzimidazol-2-ylidene]methyl]-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile
CID 159076843
(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
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
5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile
CID 158923041
(2E)-5-[4-(3,5-difluorophenyl)-6-[(2Z)-4-isocyano-2-(1-isocyanoethylidene)benzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile
CID 159324735
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(/C(C#N)=C4/N=c5cc(C#N)c([N+]#[C-])cc5=N4)nc(-c4nc5cc(C#N)c([N+]#[C-])cc5o4)n3)c(C#N)c2=N1.
What is the InChIKey of 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?
The InChIKey is MAMLUOOVPNSPCY-KQWPCGLBSA-N. The full InChI is InChI=1S/C34H6N16O/c1-40-21-8-24-23(6-15(21)10-35)44-30(45-24)19(13-38)31-48-29(17-4-5-20-28(18(17)12-37)47-32(43-20)26(14-39)42-3)49-33(50-31)34-46-25-7-16(11-36)22(41-2)9-27(25)51-34/h4-9H/b30-19-,32-26+.
What are the key properties of 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?
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 has a molecular weight of 654.53 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156623415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).