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

C44H14F18N6O2 — CID 174028044

IUPAC2-[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
SMILESN#CC(C#N)=C1Nc2c(c(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C(F)(F)F)c3)c3c(c2-c2cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C(F)(F)F)c2)OC(=C(C#N)C#N)N3)O1
InChIInChI=1S/C44H14F18N6O2/c45-39(46,47)25-3-17(19-5-27(41(51,52)53)11-28(6-19)42(54,55)56)1-21(9-25)31-33-36(70-37(67-33)23(13-63)14-64)32(34-35(31)69-38(68-34)24(15-65)16-66)22-2-18(4-26(10-22)40(48,49)50)20-7-29(43(57,58)59)12-30(8-20)44(60,61)62/h1-12,67-68H
InChIKeyQJIYGLFXERSRST-UHFFFAOYSA-N
MW1000.60 g/mol
LogP14.59
Rot. Bonds4

About 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

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 (PubChem CID 174028044) has the molecular formula C44H14F18N6O2 and a molecular weight of 1000.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID174028044
Molecular FormulaC44H14F18N6O2
Molecular Weight1000.60 g/mol
Exact Mass1000.09
IUPAC Name2-[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
SMILESN#CC(C#N)=C1Nc2c(c(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C(F)(F)F)c3)c3c(c2-c2cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C(F)(F)F)c2)OC(=C(C#N)C#N)N3)O1
InChIInChI=1S/C44H14F18N6O2/c45-39(46,47)25-3-17(19-5-27(41(51,52)53)11-28(6-19)42(54,55)56)1-21(9-25)31-33-36(70-37(67-33)23(13-63)14-64)32(34-35(31)69-38(68-34)24(15-65)16-66)22-2-18(4-26(10-22)40(48,49)50)20-7-29(43(57,58)59)12-30(8-20)44(60,61)62/h1-12,67-68H
InChIKeyQJIYGLFXERSRST-UHFFFAOYSA-N
XLogP14.59
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.60
LogP ≤ 514.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4,8-bis[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenyl]-2-(dicyanomethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
CID 174035007
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
2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile
CID 174193977
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535635
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-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
CID 175619424
(2Z)-2-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]-2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118121407
2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-4,8-difluoro-s-indacene-1,7-dicarbonitrile
CID 167122222
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159206935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1Nc2c(c(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C(F)(F)F)c3)c3c(c2-c2cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C(F)(F)F)c2)OC(=C(C#N)C#N)N3)O1.
What is the InChIKey of 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?
The InChIKey is QJIYGLFXERSRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H14F18N6O2/c45-39(46,47)25-3-17(19-5-27(41(51,52)53)11-28(6-19)42(54,55)56)1-21(9-25)31-33-36(70-37(67-33)23(13-63)14-64)32(34-35(31)69-38(68-34)24(15-65)16-66)22-2-18(4-26(10-22)40(48,49)50)20-7-29(43(57,58)59)12-30(8-20)44(60,61)62/h1-12,67-68H.
What are the key properties of 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?
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 has a molecular weight of 1000.60 g/mol, XLogP of 14.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174028044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).