(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile

C36H7F5N12O — CID 156623493

IUPAC(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile
SMILES[C-]#[N+]/C(=C1\N=c2ccc(-c3nc(-c4cc(C#N)cc([N+]#[C-])c4)nc(-c4nc5c([N+]#[C-])ccc(F)c5o4)n3)c(C#N)c2=N1)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C36H7F5N12O/c1-45-16-9-14(11-42)8-15(10-16)32-51-33(53-35(52-32)36-50-29-21(46-2)7-5-20(37)31(29)54-36)17-4-6-22-28(18(17)12-43)49-34(48-22)30(47-3)23-26(40)24(38)19(13-44)25(39)27(23)41/h4-10H/b34-30+
InChIKeyUVUTXGANLZWVHH-VBMGMRCRSA-N
MW718.53 g/mol
LogP6.92
Rot. Bonds4

About (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile

(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile (PubChem CID 156623493) has the molecular formula C36H7F5N12O and a molecular weight of 718.53 g/mol. Its IUPAC name is (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile
PubChem CID156623493
Molecular FormulaC36H7F5N12O
Molecular Weight718.53 g/mol
Exact Mass718.08
IUPAC Name(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile
SMILES[C-]#[N+]/C(=C1\N=c2ccc(-c3nc(-c4cc(C#N)cc([N+]#[C-])c4)nc(-c4nc5c([N+]#[C-])ccc(F)c5o4)n3)c(C#N)c2=N1)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C36H7F5N12O/c1-45-16-9-14(11-42)8-15(10-16)32-51-33(53-35(52-32)36-50-29-21(46-2)7-5-20(37)31(29)54-36)17-4-6-22-28(18(17)12-43)49-34(48-22)30(47-3)23-26(40)24(38)19(13-44)25(39)27(23)41/h4-10H/b34-30+
InChIKeyUVUTXGANLZWVHH-VBMGMRCRSA-N
XLogP6.92
TPSA173.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.53
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile?
The IUPAC name of (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile (CID 156623493) is (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile.
What is the SMILES notation for (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile?
The canonical SMILES for (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile is [C-]#[N+]/C(=C1\N=c2ccc(-c3nc(-c4cc(C#N)cc([N+]#[C-])c4)nc(-c4nc5c([N+]#[C-])ccc(F)c5o4)n3)c(C#N)c2=N1)c1c(F)c(F)c(C#N)c(F)c1F.
What is the InChIKey of (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile?
The InChIKey is UVUTXGANLZWVHH-VBMGMRCRSA-N. The full InChI is InChI=1S/C36H7F5N12O/c1-45-16-9-14(11-42)8-15(10-16)32-51-33(53-35(52-32)36-50-29-21(46-2)7-5-20(37)31(29)54-36)17-4-6-22-28(18(17)12-43)49-34(48-22)30(47-3)23-26(40)24(38)19(13-44)25(39)27(23)41/h4-10H/b34-30+.
What are the key properties of (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile?
(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile has a molecular weight of 718.53 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(7-fluoro-4-isocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]benzimidazole-4-carbonitrile is sourced from PubChem (CID 156623493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).