(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

C28H8F2N12 — CID 156623561

About (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)-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 (PubChem CID 156623561) has the molecular formula C28H8F2N12 and a molecular weight of 550.45 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 156623561
• Molecular Formula: C28H8F2N12
• Molecular Weight: 550.45 g/mol
• Exact Mass: 550.10
• IUPAC Name: (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
• SMILES: [C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(/C(C#N)=C4/N=c5cc(F)cc(F)c5=N4)nc(-c4cccnc4)n3)c(C#N)c2=N1
• InChI: InChI=1S/C28H8F2N12/c1-34-21(11-33)28-36-19-5-4-15(16(9-31)22(19)38-28)25-40-24(13-3-2-6-35-12-13)41-27(42-25)17(10-32)26-37-20-8-14(29)7-18(30)23(20)39-26/h2-8,12H/b26-17-,28-21+
• InChIKey: WRPURXRUNFDEOW-YWHHRUKISA-N
• XLogP: 1.76
• TPSA: 176.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(/C(C#N)=C4/N=c5cc(F)cc(F)c5=N4)nc(-c4cccnc4)n3)c(C#N)c2=N1.

What is the InChIKey of (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?

The InChIKey is WRPURXRUNFDEOW-YWHHRUKISA-N. The full InChI is InChI=1S/C28H8F2N12/c1-34-21(11-33)28-36-19-5-4-15(16(9-31)22(19)38-28)25-40-24(13-3-2-6-35-12-13)41-27(42-25)17(10-32)26-37-20-8-14(29)7-18(30)23(20)39-26/h2-8,12H/b26-17-,28-21+.

What are the key properties of (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)-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 has a molecular weight of 550.45 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 156623561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).