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

C35H13F9N6O2 — CID 174035017

IUPAC2-[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
SMILESN#CC(C#N)=C1Nc2c(c(-c3ccccc3-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3c(c2-c2ccccc2C(F)(F)F)OC(=C(C#N)C#N)N3)O1
InChIInChI=1S/C35H13F9N6O2/c36-33(37,38)18-9-10-20(24(11-18)35(42,43)44)19-5-1-2-6-21(19)25-27-30(52-31(49-27)16(12-45)13-46)26(22-7-3-4-8-23(22)34(39,40)41)28-29(25)51-32(50-28)17(14-47)15-48/h1-11,49-50H
InChIKeyGERJDSCPGZLBOY-UHFFFAOYSA-N
MW720.51 g/mol
LogP9.87
Rot. Bonds3

About 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

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 (PubChem CID 174035017) has the molecular formula C35H13F9N6O2 and a molecular weight of 720.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID174035017
Molecular FormulaC35H13F9N6O2
Molecular Weight720.51 g/mol
Exact Mass720.10
IUPAC Name2-[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
SMILESN#CC(C#N)=C1Nc2c(c(-c3ccccc3-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3c(c2-c2ccccc2C(F)(F)F)OC(=C(C#N)C#N)N3)O1
InChIInChI=1S/C35H13F9N6O2/c36-33(37,38)18-9-10-20(24(11-18)35(42,43)44)19-5-1-2-6-21(19)25-27-30(52-31(49-27)16(12-45)13-46)26(22-7-3-4-8-23(22)34(39,40)41)28-29(25)51-32(50-28)17(14-47)15-48/h1-11,49-50H
InChIKeyGERJDSCPGZLBOY-UHFFFAOYSA-N
XLogP9.87
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.51
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
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
5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenol
CID 118806468
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-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118823023
2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118996851
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-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 50901900
2-(chloromethyl)-4-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134627746
5,9-bis(trifluoromethyl)spiro[benzo[c]fluorene-7,9'-xanthene]
CID 163796128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1Nc2c(c(-c3ccccc3-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3c(c2-c2ccccc2C(F)(F)F)OC(=C(C#N)C#N)N3)O1.
What is the InChIKey of 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?
The InChIKey is GERJDSCPGZLBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H13F9N6O2/c36-33(37,38)18-9-10-20(24(11-18)35(42,43)44)19-5-1-2-6-21(19)25-27-30(52-31(49-27)16(12-45)13-46)26(22-7-3-4-8-23(22)34(39,40)41)28-29(25)51-32(50-28)17(14-47)15-48/h1-11,49-50H.
What are the key properties of 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?
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 has a molecular weight of 720.51 g/mol, XLogP of 9.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174035017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).