13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile

C32H9F9N8O2 — CID 89054894

IUPAC13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile
SMILESN#Cc1nc2nc3n(c2nc1C#N)C(=O)c1cc(C(c2ccc4c(c2)-c2nc5cc(C(F)(F)F)ccc5n2C4=O)(C(F)(F)F)C(F)(F)F)ccc1-3
InChIInChI=1S/C32H9F9N8O2/c33-30(34,35)14-3-6-22-19(9-14)45-25-17-7-12(2-5-16(17)27(50)48(22)25)29(31(36,37)38,32(39,40)41)13-1-4-15-18(8-13)28(51)49-24(15)47-23-26(49)46-21(11-43)20(10-42)44-23/h1-9H
InChIKeyVTHMOTCMBYTTIS-UHFFFAOYSA-N
MW708.46 g/mol
LogP6.69
Rot. Bonds2

About 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile

13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile (PubChem CID 89054894) has the molecular formula C32H9F9N8O2 and a molecular weight of 708.46 g/mol. Its IUPAC name is 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile.

Molecular Properties

Compound Name13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile
PubChem CID89054894
Molecular FormulaC32H9F9N8O2
Molecular Weight708.46 g/mol
Exact Mass708.07
IUPAC Name13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile
SMILESN#Cc1nc2nc3n(c2nc1C#N)C(=O)c1cc(C(c2ccc4c(c2)-c2nc5cc(C(F)(F)F)ccc5n2C4=O)(C(F)(F)F)C(F)(F)F)ccc1-3
InChIInChI=1S/C32H9F9N8O2/c33-30(34,35)14-3-6-22-19(9-14)45-25-17-7-12(2-5-16(17)27(50)48(22)25)29(31(36,37)38,32(39,40)41)13-1-4-15-18(8-13)28(51)49-24(15)47-23-26(49)46-21(11-43)20(10-42)44-23/h1-9H
InChIKeyVTHMOTCMBYTTIS-UHFFFAOYSA-N
XLogP6.69
TPSA143.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.46
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile?
The IUPAC name of 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile (CID 89054894) is 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile.
What is the SMILES notation for 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile?
The canonical SMILES for 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile is N#Cc1nc2nc3n(c2nc1C#N)C(=O)c1cc(C(c2ccc4c(c2)-c2nc5cc(C(F)(F)F)ccc5n2C4=O)(C(F)(F)F)C(F)(F)F)ccc1-3.
What is the InChIKey of 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile?
The InChIKey is VTHMOTCMBYTTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H9F9N8O2/c33-30(34,35)14-3-6-22-19(9-14)45-25-17-7-12(2-5-16(17)27(50)48(22)25)29(31(36,37)38,32(39,40)41)13-1-4-15-18(8-13)28(51)49-24(15)47-23-26(49)46-21(11-43)20(10-42)44-23/h1-9H.
What are the key properties of 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile?
13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile has a molecular weight of 708.46 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[1,1,1,3,3,3-hexafluoro-2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]propan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile is sourced from PubChem (CID 89054894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).