(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile

C36H10F5N11O — CID 160557705

IUPAC(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile
SMILES[C-]#[N+]/C(=C1\N=c2ccc(-c3nc(-c4cc(C#N)cc([N+]#[C-])c4)nc(-c4nc5c([N+]#[C-])ccc(C)c5o4)n3)c(C#N)c2=N1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H10F5N11O/c1-14-5-7-20(45-3)29-31(14)53-36(49-29)35-51-32(16-9-15(12-42)10-17(11-16)44-2)50-33(52-35)18-6-8-21-28(19(18)13-43)48-34(47-21)30(46-4)22-23(37)25(39)27(41)26(40)24(22)38/h5-11H,1H3/b34-30+
InChIKeyWIBWZHGBZLSIJL-VBMGMRCRSA-N
MW707.54 g/mol
LogP7.36
Rot. Bonds4

About (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile

(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile (PubChem CID 160557705) has the molecular formula C36H10F5N11O and a molecular weight of 707.54 g/mol. Its IUPAC name is (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-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-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile
PubChem CID160557705
Molecular FormulaC36H10F5N11O
Molecular Weight707.54 g/mol
Exact Mass707.10
IUPAC Name(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile
SMILES[C-]#[N+]/C(=C1\N=c2ccc(-c3nc(-c4cc(C#N)cc([N+]#[C-])c4)nc(-c4nc5c([N+]#[C-])ccc(C)c5o4)n3)c(C#N)c2=N1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H10F5N11O/c1-14-5-7-20(45-3)29-31(14)53-36(49-29)35-51-32(16-9-15(12-42)10-17(11-16)44-2)50-33(52-35)18-6-8-21-28(19(18)13-43)48-34(47-21)30(46-4)22-23(37)25(39)27(41)26(40)24(22)38/h5-11H,1H3/b34-30+
InChIKeyWIBWZHGBZLSIJL-VBMGMRCRSA-N
XLogP7.36
TPSA150.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.54
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-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-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile (CID 160557705) is (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-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-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-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-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile is [C-]#[N+]/C(=C1\N=c2ccc(-c3nc(-c4cc(C#N)cc([N+]#[C-])c4)nc(-c4nc5c([N+]#[C-])ccc(C)c5o4)n3)c(C#N)c2=N1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile?
The InChIKey is WIBWZHGBZLSIJL-VBMGMRCRSA-N. The full InChI is InChI=1S/C36H10F5N11O/c1-14-5-7-20(45-3)29-31(14)53-36(49-29)35-51-32(16-9-15(12-42)10-17(11-16)44-2)50-33(52-35)18-6-8-21-28(19(18)13-43)48-34(47-21)30(46-4)22-23(37)25(39)27(41)26(40)24(22)38/h5-11H,1H3/b34-30+.
What are the key properties of (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile?
(2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile has a molecular weight of 707.54 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[4-(3-cyano-5-isocyanophenyl)-6-(4-isocyano-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]benzimidazole-4-carbonitrile is sourced from PubChem (CID 160557705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).