(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

C36H10F7N11 — CID 159324735

IUPAC(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
SMILES[C-]#[N+]/C(C)=C1/N=c2ccc(-c3nc(-c4cc(F)cc(F)c4)nc(-c4ccc5c(c4C#N)=N/C(=C(/[N+]#[C-])c4c(F)c(F)c(F)c(F)c4F)N=5)n3)c([N+]#[C-])c2=N1
InChIInChI=1S/C36H10F7N11/c1-13(45-2)32-48-21-8-6-18(29(46-3)30(21)51-32)35-53-33(14-9-15(37)11-16(38)10-14)52-34(54-35)17-5-7-20-28(19(17)12-44)50-36(49-20)31(47-4)22-23(39)25(41)27(43)26(42)24(22)40/h5-11H,1H3/b32-13-,36-31+
InChIKeyGYDJRLKCVOEILD-GHESSZSVSA-N
MW729.54 g/mol
LogP6.13
Rot. Bonds4

About (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

(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 (PubChem CID 159324735) has the molecular formula C36H10F7N11 and a molecular weight of 729.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159324735
Molecular FormulaC36H10F7N11
Molecular Weight729.54 g/mol
Exact Mass729.10
IUPAC Name(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
SMILES[C-]#[N+]/C(C)=C1/N=c2ccc(-c3nc(-c4cc(F)cc(F)c4)nc(-c4ccc5c(c4C#N)=N/C(=C(/[N+]#[C-])c4c(F)c(F)c(F)c(F)c4F)N=5)n3)c([N+]#[C-])c2=N1
InChIInChI=1S/C36H10F7N11/c1-13(45-2)32-48-21-8-6-18(29(46-3)30(21)51-32)35-53-33(14-9-15(37)11-16(38)10-14)52-34(54-35)17-5-7-20-28(19(17)12-44)50-36(49-20)31(47-4)22-23(39)25(41)27(43)26(42)24(22)40/h5-11H,1H3/b32-13-,36-31+
InChIKeyGYDJRLKCVOEILD-GHESSZSVSA-N
XLogP6.13
TPSA124.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
4-[(Z)-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;2,3,5,6-tetrafluoro-4-[(Z)-isocyano-[4-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-ylidene]methyl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162111536
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
(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
5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
CID 123527535
(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
9-[4-(3,5-difluorophenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 138565724
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
4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile
CID 163289957
(3E,7E)-2-(4-cyanophenyl)-7-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153492810

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C)=C1/N=c2ccc(-c3nc(-c4cc(F)cc(F)c4)nc(-c4ccc5c(c4C#N)=N/C(=C(/[N+]#[C-])c4c(F)c(F)c(F)c(F)c4F)N=5)n3)c([N+]#[C-])c2=N1.
What is the InChIKey of (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?
The InChIKey is GYDJRLKCVOEILD-GHESSZSVSA-N. The full InChI is InChI=1S/C36H10F7N11/c1-13(45-2)32-48-21-8-6-18(29(46-3)30(21)51-32)35-53-33(14-9-15(37)11-16(38)10-14)52-34(54-35)17-5-7-20-28(19(17)12-44)50-36(49-20)31(47-4)22-23(39)25(41)27(43)26(42)24(22)40/h5-11H,1H3/b32-13-,36-31+.
What are the key properties of (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?
(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 has a molecular weight of 729.54 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159324735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).