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

C56H22F18N6O2 — CID 174035007

IUPAC2-[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
SMILESN#CC(C#N)=C1Nc2c(c(-c3ccccc3-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C(F)(F)F)c3)c3c(c2-c2ccccc2-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/C56H22F18N6O2/c57-51(58,59)33-11-25(27-13-35(53(63,64)65)19-36(14-27)54(66,67)68)9-29(17-33)39-5-1-3-7-41(39)43-45-48(82-49(79-45)31(21-75)22-76)44(46-47(43)81-50(80-46)32(23-77)24-78)42-8-4-2-6-40(42)30-10-26(12-34(18-30)52(60,61)62)28-15-37(55(69,70)71)20-38(16-28)56(72,73)74/h1-20,79-80H
InChIKeyDEEIAIQQHYXCOL-UHFFFAOYSA-N
MW1152.80 g/mol
LogP17.93
Rot. Bonds6

About 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

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 (PubChem CID 174035007) has the molecular formula C56H22F18N6O2 and a molecular weight of 1152.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID174035007
Molecular FormulaC56H22F18N6O2
Molecular Weight1152.80 g/mol
Exact Mass1152.15
IUPAC Name2-[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
SMILESN#CC(C#N)=C1Nc2c(c(-c3ccccc3-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C(F)(F)F)c3)c3c(c2-c2ccccc2-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/C56H22F18N6O2/c57-51(58,59)33-11-25(27-13-35(53(63,64)65)19-36(14-27)54(66,67)68)9-29(17-33)39-5-1-3-7-41(39)43-45-48(82-49(79-45)31(21-75)22-76)44(46-47(43)81-50(80-46)32(23-77)24-78)42-8-4-2-6-40(42)30-10-26(12-34(18-30)52(60,61)62)28-15-37(55(69,70)71)20-38(16-28)56(72,73)74/h1-20,79-80H
InChIKeyDEEIAIQQHYXCOL-UHFFFAOYSA-N
XLogP17.93
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.80
LogP ≤ 517.93
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[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 with MolForge

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Related Compounds

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
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
4-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-1-amine
CID 162717087
1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene
CID 172555386
2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile
CID 118121433
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
CID 163637967
(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
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863893
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1Nc2c(c(-c3ccccc3-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C(F)(F)F)c3)c3c(c2-c2ccccc2-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[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?
The InChIKey is DEEIAIQQHYXCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H22F18N6O2/c57-51(58,59)33-11-25(27-13-35(53(63,64)65)19-36(14-27)54(66,67)68)9-29(17-33)39-5-1-3-7-41(39)43-45-48(82-49(79-45)31(21-75)22-76)44(46-47(43)81-50(80-46)32(23-77)24-78)42-8-4-2-6-40(42)30-10-26(12-34(18-30)52(60,61)62)28-15-37(55(69,70)71)20-38(16-28)56(72,73)74/h1-20,79-80H.
What are the key properties of 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?
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 has a molecular weight of 1152.80 g/mol, XLogP of 17.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174035007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).