2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile

C32H8F12N6O3 — CID 167048960

IUPAC2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=c2\cc/c(=c3\oc(=C(C#N)C#N)nc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)o1
InChIInChI=1S/C32H8F12N6O3/c33-29(34,35)17-3-13(4-18(7-17)30(36,37)38)23-25(52-27(49-23)15(9-45)10-46)21-1-2-22(51-21)26-24(50-28(53-26)16(11-47)12-48)14-5-19(31(39,40)41)8-20(6-14)32(42,43)44/h1-8H/b25-21-,26-22+
InChIKeyLIRULMPXWLOZKN-KOUJMYIZSA-N
MW752.43 g/mol
LogP7.63
Rot. Bonds2

About 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile

2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile (PubChem CID 167048960) has the molecular formula C32H8F12N6O3 and a molecular weight of 752.43 g/mol. Its IUPAC name is 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile
PubChem CID167048960
Molecular FormulaC32H8F12N6O3
Molecular Weight752.43 g/mol
Exact Mass752.05
IUPAC Name2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=c2\cc/c(=c3\oc(=C(C#N)C#N)nc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)o1
InChIInChI=1S/C32H8F12N6O3/c33-29(34,35)17-3-13(4-18(7-17)30(36,37)38)23-25(52-27(49-23)15(9-45)10-46)21-1-2-22(51-21)26-24(50-28(53-26)16(11-47)12-48)14-5-19(31(39,40)41)8-20(6-14)32(42,43)44/h1-8H/b25-21-,26-22+
InChIKeyLIRULMPXWLOZKN-KOUJMYIZSA-N
XLogP7.63
TPSA160.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.43
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[(5E)-5-[(2Z)-2-(1-cyanoethylidene)-4-(4-methylphenyl)-1,3-oxazol-5-ylidene]-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile
CID 163567188
2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile
CID 167297081
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CID 146416557
2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
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2-[4,8-bis[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
CID 174028044
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2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile (CID 167048960) is 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile is N#CC(C#N)=c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=c2\cc/c(=c3\oc(=C(C#N)C#N)nc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)o1.
What is the InChIKey of 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile?
The InChIKey is LIRULMPXWLOZKN-KOUJMYIZSA-N. The full InChI is InChI=1S/C32H8F12N6O3/c33-29(34,35)17-3-13(4-18(7-17)30(36,37)38)23-25(52-27(49-23)15(9-45)10-46)21-1-2-22(51-21)26-24(50-28(53-26)16(11-47)12-48)14-5-19(31(39,40)41)8-20(6-14)32(42,43)44/h1-8H/b25-21-,26-22+.
What are the key properties of 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile?
2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile has a molecular weight of 752.43 g/mol, XLogP of 7.63, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 167048960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).