2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile

C36H2F6N10 — CID 175629154

IUPAC2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(F)c(C#N)c(F)c2F)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(=C(C#N)C#N)C(c1cc(F)c(C#N)c(F)c1F)=C3C#N
InChIInChI=1S/C36H2F6N10/c37-23-1-15(33(39)35(41)17(23)7-47)27-19(9-49)29-21(11-51)30-20(10-50)28(16-2-24(38)18(8-48)36(42)34(16)40)26(14(5-45)6-46)32(30)22(12-52)31(29)25(27)13(3-43)4-44/h1-2H
InChIKeyTVRLDYFHLCHOON-UHFFFAOYSA-N
MW688.47 g/mol
LogP6.51
Rot. Bonds2

About 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile

2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile (PubChem CID 175629154) has the molecular formula C36H2F6N10 and a molecular weight of 688.47 g/mol. Its IUPAC name is 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile.

Molecular Properties

Compound Name2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile
PubChem CID175629154
Molecular FormulaC36H2F6N10
Molecular Weight688.47 g/mol
Exact Mass688.04
IUPAC Name2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(F)c(C#N)c(F)c2F)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(=C(C#N)C#N)C(c1cc(F)c(C#N)c(F)c1F)=C3C#N
InChIInChI=1S/C36H2F6N10/c37-23-1-15(33(39)35(41)17(23)7-47)27-19(9-49)29-21(11-51)30-20(10-50)28(16-2-24(38)18(8-48)36(42)34(16)40)26(14(5-45)6-46)32(30)22(12-52)31(29)25(27)13(3-43)4-44/h1-2H
InChIKeyTVRLDYFHLCHOON-UHFFFAOYSA-N
XLogP6.51
TPSA237.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.47
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile?
The IUPAC name of 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile (CID 175629154) is 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile.
What is the SMILES notation for 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile?
The canonical SMILES for 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile is N#CC(C#N)=C1C(c2cc(F)c(C#N)c(F)c2F)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(=C(C#N)C#N)C(c1cc(F)c(C#N)c(F)c1F)=C3C#N.
What is the InChIKey of 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile?
The InChIKey is TVRLDYFHLCHOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H2F6N10/c37-23-1-15(33(39)35(41)17(23)7-47)27-19(9-49)29-21(11-51)30-20(10-50)28(16-2-24(38)18(8-48)36(42)34(16)40)26(14(5-45)6-46)32(30)22(12-52)31(29)25(27)13(3-43)4-44/h1-2H.
What are the key properties of 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile?
2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile has a molecular weight of 688.47 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile is sourced from PubChem (CID 175629154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).