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

C40H6F4N16O — CID 156623377

IUPAC2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile
SMILES[C-]#[N+]c1cc2c(cc1C#N)=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/C40H6F4N16O/c1-50-22-8-25-24(6-15(22)10-45)54-37(55-25)20(14-49)38-58-35(59-39(60-38)40-56-26-9-23(51-2)16(11-46)7-27(26)61-40)17-4-5-21-33(18(17)12-47)57-36(53-21)19(13-48)28-29(41)31(43)34(52-3)32(44)30(28)42/h4-9H/b36-19+,37-20-
InChIKeyLTAIUBXPRRUARX-JYNFOEFASA-N
MW802.59 g/mol
LogP5.46
Rot. Bonds4

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

2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile (PubChem CID 156623377) has the molecular formula C40H6F4N16O and a molecular weight of 802.59 g/mol. Its IUPAC name is 2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile
PubChem CID156623377
Molecular FormulaC40H6F4N16O
Molecular Weight802.59 g/mol
Exact Mass802.08
IUPAC Name2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile
SMILES[C-]#[N+]c1cc2c(cc1C#N)=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/C40H6F4N16O/c1-50-22-8-25-24(6-15(22)10-45)54-37(55-25)20(14-49)38-58-35(59-39(60-38)40-56-26-9-23(51-2)16(11-46)7-27(26)61-40)17-4-5-21-33(18(17)12-47)57-36(53-21)19(13-48)28-29(41)31(43)34(52-3)32(44)30(28)42/h4-9H/b36-19+,37-20-
InChIKeyLTAIUBXPRRUARX-JYNFOEFASA-N
XLogP5.46
TPSA246.17 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile?
The IUPAC name of 2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile (CID 156623377) is 2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile.
What is the SMILES notation for 2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile?
The canonical SMILES for 2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile is [C-]#[N+]c1cc2c(cc1C#N)=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-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile?
The InChIKey is LTAIUBXPRRUARX-JYNFOEFASA-N. The full InChI is InChI=1S/C40H6F4N16O/c1-50-22-8-25-24(6-15(22)10-45)54-37(55-25)20(14-49)38-58-35(59-39(60-38)40-56-26-9-23(51-2)16(11-46)7-27(26)61-40)17-4-5-21-33(18(17)12-47)57-36(53-21)19(13-48)28-29(41)31(43)34(52-3)32(44)30(28)42/h4-9H/b36-19+,37-20-.
What are the key properties of 2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile?
2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile has a molecular weight of 802.59 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-cyano-(5-cyano-6-isocyanobenzimidazol-2-ylidene)methyl]-6-[(2Z)-4-cyano-2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]benzimidazol-5-yl]-1,3,5-triazin-2-yl]-5-isocyano-1,3-benzoxazole-6-carbonitrile is sourced from PubChem (CID 156623377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).