2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile

C30H6F12N6O2 — CID 146416557

IUPAC2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1nc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3oc(=C(C#N)C#N)nc3c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2o1
InChIInChI=1S/C30H6F12N6O2/c31-27(32,33)13-1-3-15(17(5-13)29(37,38)39)19-21-24(50-25(47-21)11(7-43)8-44)20(22-23(19)49-26(48-22)12(9-45)10-46)16-4-2-14(28(34,35)36)6-18(16)30(40,41)42/h1-6H
InChIKeyXLAWLFXVFVAZAY-UHFFFAOYSA-N
MW710.39 g/mol
LogP7.77
Rot. Bonds2

About 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile

2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile (PubChem CID 146416557) has the molecular formula C30H6F12N6O2 and a molecular weight of 710.39 g/mol. Its IUPAC name is 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
PubChem CID146416557
Molecular FormulaC30H6F12N6O2
Molecular Weight710.39 g/mol
Exact Mass710.04
IUPAC Name2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1nc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3oc(=C(C#N)C#N)nc3c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2o1
InChIInChI=1S/C30H6F12N6O2/c31-27(32,33)13-1-3-15(17(5-13)29(37,38)39)19-21-24(50-25(47-21)11(7-43)8-44)20(22-23(19)49-26(48-22)12(9-45)10-46)16-4-2-14(28(34,35)36)6-18(16)30(40,41)42/h1-6H
InChIKeyXLAWLFXVFVAZAY-UHFFFAOYSA-N
XLogP7.77
TPSA147.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.39
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
CID 169072395
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
CID 170246196
2-[8-[2-[2,4-bis(trifluoromethyl)phenyl]phenyl]-2-(dicyanomethylidene)-4-[2-(trifluoromethyl)phenyl]-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
CID 174035017
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile
CID 134473360
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
2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile
CID 90382247
1-(3,4-dichlorophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271206
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
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
1-(4-bromophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271329
5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 159325811
3-[2,4-bis(trifluoromethyl)phenyl]furan
CID 141204154

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
The IUPAC name of 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile (CID 146416557) is 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile is N#CC(C#N)=c1nc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3oc(=C(C#N)C#N)nc3c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2o1.
What is the InChIKey of 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
The InChIKey is XLAWLFXVFVAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6F12N6O2/c31-27(32,33)13-1-3-15(17(5-13)29(37,38)39)19-21-24(50-25(47-21)11(7-43)8-44)20(22-23(19)49-26(48-22)12(9-45)10-46)16-4-2-14(28(34,35)36)6-18(16)30(40,41)42/h1-6H.
What are the key properties of 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile has a molecular weight of 710.39 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile is sourced from PubChem (CID 146416557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).