2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile

C27H4F5N9O2 — CID 156623407

About 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile

2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile (PubChem CID 156623407) has the molecular formula C27H4F5N9O2 and a molecular weight of 581.38 g/mol. Its IUPAC name is 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile
• PubChem CID: 156623407
• Molecular Formula: C27H4F5N9O2
• Molecular Weight: 581.38 g/mol
• Exact Mass: 581.04
• IUPAC Name: 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile
• SMILES: [C-]#[N+]c1cc2nc(-c3nc(-c4nc5cc(C#N)c(C#N)cc5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)oc2cc1[N+]#[C-]
• InChI: InChI=1S/C27H4F5N9O2/c1-35-11-5-14-16(6-12(11)36-2)43-27(38-14)25-40-23(17-18(28)20(30)22(32)21(31)19(17)29)39-24(41-25)26-37-13-3-9(7-33)10(8-34)4-15(13)42-26/h3-6H
• InChIKey: CCFDJNPGHXUJLJ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 147.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.38
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile?

The IUPAC name of 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile (CID 156623407) is 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile.

What is the SMILES notation for 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile?

The canonical SMILES for 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile is [C-]#[N+]c1cc2nc(-c3nc(-c4nc5cc(C#N)c(C#N)cc5o4)nc(-c4c(F)c(F)c(F)c(F)c4F)n3)oc2cc1[N+]#[C-].

What is the InChIKey of 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile?

The InChIKey is CCFDJNPGHXUJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H4F5N9O2/c1-35-11-5-14-16(6-12(11)36-2)43-27(38-14)25-40-23(17-18(28)20(30)22(32)21(31)19(17)29)39-24(41-25)26-37-13-3-9(7-33)10(8-34)4-15(13)42-26/h3-6H.

What are the key properties of 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile?

2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile has a molecular weight of 581.38 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5,6-diisocyano-1,3-benzoxazol-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile is sourced from PubChem (CID 156623407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).