2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile

C36H8F9N7O — CID 167122079

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(OC(F)(F)F)c(C#N)c1)=C3C#N
InChIInChI=1S/C36H8F9N7O/c37-34(38,39)21-4-17(5-22(6-21)35(40,41)42)31-28(15-52)24-7-23-25(8-26(24)33(31)20(12-49)13-50)32(19(10-47)11-48)30(27(23)14-51)16-1-2-29(18(3-16)9-46)53-36(43,44)45/h1-8H
InChIKeyFRRBNUYPSLVCKO-UHFFFAOYSA-N
MW725.49 g/mol
LogP8.99
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile

2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile (PubChem CID 167122079) has the molecular formula C36H8F9N7O and a molecular weight of 725.49 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
PubChem CID167122079
Molecular FormulaC36H8F9N7O
Molecular Weight725.49 g/mol
Exact Mass725.06
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(OC(F)(F)F)c(C#N)c1)=C3C#N
InChIInChI=1S/C36H8F9N7O/c37-34(38,39)21-4-17(5-22(6-21)35(40,41)42)31-28(15-52)24-7-23-25(8-26(24)33(31)20(12-49)13-50)32(19(10-47)11-48)30(27(23)14-51)16-1-2-29(18(3-16)9-46)53-36(43,44)45/h1-8H
InChIKeyFRRBNUYPSLVCKO-UHFFFAOYSA-N
XLogP8.99
TPSA175.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.49
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile (CID 167122079) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(OC(F)(F)F)c(C#N)c1)=C3C#N.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile?
The InChIKey is FRRBNUYPSLVCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F9N7O/c37-34(38,39)21-4-17(5-22(6-21)35(40,41)42)31-28(15-52)24-7-23-25(8-26(24)33(31)20(12-49)13-50)32(19(10-47)11-48)30(27(23)14-51)16-1-2-29(18(3-16)9-46)53-36(43,44)45/h1-8H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile?
2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile has a molecular weight of 725.49 g/mol, XLogP of 8.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 167122079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).