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

C36H8F6N8O — CID 167122131

IUPAC2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(OC(F)(F)F)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C(F)(F)F)c1)C3=C(C#N)C#N
InChIInChI=1S/C36H8F6N8O/c37-35(38,39)29-6-18(1-2-19(29)9-43)32-28(16-50)24-8-25-23(7-26(24)34(32)22(13-47)14-48)27(15-49)31(33(25)21(11-45)12-46)17-3-4-30(20(5-17)10-44)51-36(40,41)42/h1-8H
InChIKeyBVFDKFOQKJGOAJ-UHFFFAOYSA-N
MW682.50 g/mol
LogP7.84
Rot. Bonds3

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

2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile (PubChem CID 167122131) has the molecular formula C36H8F6N8O and a molecular weight of 682.50 g/mol. Its IUPAC name is 2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
PubChem CID167122131
Molecular FormulaC36H8F6N8O
Molecular Weight682.50 g/mol
Exact Mass682.07
IUPAC Name2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(OC(F)(F)F)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C(F)(F)F)c1)C3=C(C#N)C#N
InChIInChI=1S/C36H8F6N8O/c37-35(38,39)29-6-18(1-2-19(29)9-43)32-28(16-50)24-8-25-23(7-26(24)34(32)22(13-47)14-48)27(15-49)31(33(25)21(11-45)12-46)17-3-4-30(20(5-17)10-44)51-36(40,41)42/h1-8H
InChIKeyBVFDKFOQKJGOAJ-UHFFFAOYSA-N
XLogP7.84
TPSA199.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.50
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile?
The IUPAC name of 2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile (CID 167122131) is 2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for 2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for 2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(OC(F)(F)F)c(C#N)c2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C(F)(F)F)c1)C3=C(C#N)C#N.
What is the InChIKey of 2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile?
The InChIKey is BVFDKFOQKJGOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F6N8O/c37-35(38,39)29-6-18(1-2-19(29)9-43)32-28(16-50)24-8-25-23(7-26(24)34(32)22(13-47)14-48)27(15-49)31(33(25)21(11-45)12-46)17-3-4-30(20(5-17)10-44)51-36(40,41)42/h1-8H.
What are the key properties of 2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile?
2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile has a molecular weight of 682.50 g/mol, XLogP of 7.84, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 167122131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).