8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile

C27H6F6N8O2 — CID 59413324

IUPAC8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile
SMILES[C-]#[N+]c1nc2n(c1[N+]#[C-])C(=O)c1cc(C(c3ccc4c(c3)-c3nc(C#N)c(C#N)n3C4=O)(C(F)(F)F)C(F)(F)F)ccc1-2
InChIInChI=1S/C27H6F6N8O2/c1-36-19-22(37-2)41-20(39-19)13-5-3-12(8-16(13)24(41)43)25(26(28,29)30,27(31,32)33)11-4-6-14-15(7-11)21-38-17(9-34)18(10-35)40(21)23(14)42/h3-8H
InChIKeyJRPFELHVXLIUGH-UHFFFAOYSA-N
MW588.39 g/mol
LogP5.67
Rot. Bonds2

About 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile

8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile (PubChem CID 59413324) has the molecular formula C27H6F6N8O2 and a molecular weight of 588.39 g/mol. Its IUPAC name is 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile.

Molecular Properties

Compound Name8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile
PubChem CID59413324
Molecular FormulaC27H6F6N8O2
Molecular Weight588.39 g/mol
Exact Mass588.05
IUPAC Name8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile
SMILES[C-]#[N+]c1nc2n(c1[N+]#[C-])C(=O)c1cc(C(c3ccc4c(c3)-c3nc(C#N)c(C#N)n3C4=O)(C(F)(F)F)C(F)(F)F)ccc1-2
InChIInChI=1S/C27H6F6N8O2/c1-36-19-22(37-2)41-20(39-19)13-5-3-12(8-16(13)24(41)43)25(26(28,29)30,27(31,32)33)11-4-6-14-15(7-11)21-38-17(9-34)18(10-35)40(21)23(14)42/h3-8H
InChIKeyJRPFELHVXLIUGH-UHFFFAOYSA-N
XLogP5.67
TPSA126.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.39
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile?
The IUPAC name of 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile (CID 59413324) is 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile.
What is the SMILES notation for 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile?
The canonical SMILES for 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile is [C-]#[N+]c1nc2n(c1[N+]#[C-])C(=O)c1cc(C(c3ccc4c(c3)-c3nc(C#N)c(C#N)n3C4=O)(C(F)(F)F)C(F)(F)F)ccc1-2.
What is the InChIKey of 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile?
The InChIKey is JRPFELHVXLIUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H6F6N8O2/c1-36-19-22(37-2)41-20(39-19)13-5-3-12(8-16(13)24(41)43)25(26(28,29)30,27(31,32)33)11-4-6-14-15(7-11)21-38-17(9-34)18(10-35)40(21)23(14)42/h3-8H.
What are the key properties of 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile?
8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile has a molecular weight of 588.39 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,3-diisocyano-5-oxoimidazo[2,1-a]isoindol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-oxoimidazo[2,1-a]isoindole-2,3-dicarbonitrile is sourced from PubChem (CID 59413324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).