2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile

C40H9F4N15O — CID 161253566

IUPAC2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile
SMILES[C-]#[N+]c1cc2c(cc1C)=N/C(=C(\C#N)c1nc(-c3nc4cc([N+]#[C-])c(C#N)cc4o3)nc(-c3ccc4c(c3C#N)=N/C(=C(\C#N)c3c(F)c(F)c([N+]#[C-])c(F)c3F)N=4)n1)N=2
InChIInChI=1S/C40H9F4N15O/c1-15-7-24-25(9-22(15)49-2)54-37(53-24)20(14-48)38-57-35(58-39(59-38)40-55-26-10-23(50-3)16(11-45)8-27(26)60-40)17-5-6-21-33(18(17)12-46)56-36(52-21)19(13-47)28-29(41)31(43)34(51-4)32(44)30(28)42/h5-10H,1H3/b36-19+,37-20-
InChIKeyMSHVNDVGFMGGPE-JYNFOEFASA-N
MW791.61 g/mol
LogP5.90
Rot. Bonds4

About 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile

2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile (PubChem CID 161253566) has the molecular formula C40H9F4N15O and a molecular weight of 791.61 g/mol. Its IUPAC name is 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile
PubChem CID161253566
Molecular FormulaC40H9F4N15O
Molecular Weight791.61 g/mol
Exact Mass791.11
IUPAC Name2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile
SMILES[C-]#[N+]c1cc2c(cc1C)=N/C(=C(\C#N)c1nc(-c3nc4cc([N+]#[C-])c(C#N)cc4o3)nc(-c3ccc4c(c3C#N)=N/C(=C(\C#N)c3c(F)c(F)c([N+]#[C-])c(F)c3F)N=4)n1)N=2
InChIInChI=1S/C40H9F4N15O/c1-15-7-24-25(9-22(15)49-2)54-37(53-24)20(14-48)38-57-35(58-39(59-38)40-55-26-10-23(50-3)16(11-45)8-27(26)60-40)17-5-6-21-33(18(17)12-46)56-36(52-21)19(13-47)28-29(41)31(43)34(51-4)32(44)30(28)42/h5-10H,1H3/b36-19+,37-20-
InChIKeyMSHVNDVGFMGGPE-JYNFOEFASA-N
XLogP5.90
TPSA222.38 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.61
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile?
The IUPAC name of 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile (CID 161253566) is 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile.
What is the SMILES notation for 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile?
The canonical SMILES for 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile is [C-]#[N+]c1cc2c(cc1C)=N/C(=C(\C#N)c1nc(-c3nc4cc([N+]#[C-])c(C#N)cc4o3)nc(-c3ccc4c(c3C#N)=N/C(=C(\C#N)c3c(F)c(F)c([N+]#[C-])c(F)c3F)N=4)n1)N=2.
What is the InChIKey of 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile?
The InChIKey is MSHVNDVGFMGGPE-JYNFOEFASA-N. The full InChI is InChI=1S/C40H9F4N15O/c1-15-7-24-25(9-22(15)49-2)54-37(53-24)20(14-48)38-57-35(58-39(59-38)40-55-26-10-23(50-3)16(11-45)8-27(26)60-40)17-5-6-21-33(18(17)12-46)56-36(52-21)19(13-47)28-29(41)31(43)34(51-4)32(44)30(28)42/h5-10H,1H3/b36-19+,37-20-.
What are the key properties of 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile?
2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile has a molecular weight of 791.61 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-6-[(Z)-cyano-(5-isocyano-6-methylbenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile is sourced from PubChem (CID 161253566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).