(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

C31H7F11N10O — CID 160889220

IUPAC(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
SMILES[C-]#[N+]/C(=C1\N=c2cc(F)c(C(F)(F)F)cc2=N1)c1nc(/C(C#N)=C2/N=c3cc(C)c(C(F)(F)F)cc3=N2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1
InChIInChI=1S/C31H7F11N10O/c1-8-3-13-14(4-10(8)30(37,38)39)46-24(45-13)9(7-43)25-50-27(22(44-2)26-47-15-5-11(31(40,41)42)12(32)6-16(15)48-26)52-28(51-25)29-49-21-19(35)17(33)18(34)20(36)23(21)53-29/h3-6H,1H3/b24-9-,26-22-
InChIKeyIZMUFEQTHDCMJF-ULPJKARESA-N
MW744.44 g/mol
LogP5.36
Rot. Bonds3

About (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

(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 (PubChem CID 160889220) has the molecular formula C31H7F11N10O and a molecular weight of 744.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160889220
Molecular FormulaC31H7F11N10O
Molecular Weight744.44 g/mol
Exact Mass744.06
IUPAC Name(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
SMILES[C-]#[N+]/C(=C1\N=c2cc(F)c(C(F)(F)F)cc2=N1)c1nc(/C(C#N)=C2/N=c3cc(C)c(C(F)(F)F)cc3=N2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1
InChIInChI=1S/C31H7F11N10O/c1-8-3-13-14(4-10(8)30(37,38)39)46-24(45-13)9(7-43)25-50-27(22(44-2)26-47-15-5-11(31(40,41)42)12(32)6-16(15)48-26)52-28(51-25)29-49-21-19(35)17(33)18(34)20(36)23(21)53-29/h3-6H,1H3/b24-9-,26-22-
InChIKeyIZMUFEQTHDCMJF-ULPJKARESA-N
XLogP5.36
TPSA142.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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-(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-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
CID 156623495
(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
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-[(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
(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158621562
1,4-difluoro-2-methyl-5-(trifluoromethyl)benzene
CID 51000124
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
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518215
(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
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(3,4-difluorophenyl)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012994

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(=C1\N=c2cc(F)c(C(F)(F)F)cc2=N1)c1nc(/C(C#N)=C2/N=c3cc(C)c(C(F)(F)F)cc3=N2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1.
What is the InChIKey of (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?
The InChIKey is IZMUFEQTHDCMJF-ULPJKARESA-N. The full InChI is InChI=1S/C31H7F11N10O/c1-8-3-13-14(4-10(8)30(37,38)39)46-24(45-13)9(7-43)25-50-27(22(44-2)26-47-15-5-11(31(40,41)42)12(32)6-16(15)48-26)52-28(51-25)29-49-21-19(35)17(33)18(34)20(36)23(21)53-29/h3-6H,1H3/b24-9-,26-22-.
What are the key properties of (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?
(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 has a molecular weight of 744.44 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160889220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).