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

C37H7F12N7 — CID 175619424

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1)C3=C(C#N)C#N
InChIInChI=1S/C37H7F12N7/c38-34(39,40)19-1-15(2-20(5-19)35(41,42)43)30-25(12-54)21-6-24-22(7-23(21)32(30)17(8-50)9-51)26(13-55)31(33(24)18(10-52)11-53)16-3-28(36(44,45)46)27(14-56)29(4-16)37(47,48)49/h1-7H
InChIKeyLZCVAQYRJXBURC-UHFFFAOYSA-N
MW777.49 g/mol
LogP10.13
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile (PubChem CID 175619424) has the molecular formula C37H7F12N7 and a molecular weight of 777.49 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
PubChem CID175619424
Molecular FormulaC37H7F12N7
Molecular Weight777.49 g/mol
Exact Mass777.06
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1)C3=C(C#N)C#N
InChIInChI=1S/C37H7F12N7/c38-34(39,40)19-1-15(2-20(5-19)35(41,42)43)30-25(12-54)21-6-24-22(7-23(21)32(30)17(8-50)9-51)26(13-55)31(33(24)18(10-52)11-53)16-3-28(36(44,45)46)27(14-56)29(4-16)37(47,48)49/h1-7H
InChIKeyLZCVAQYRJXBURC-UHFFFAOYSA-N
XLogP10.13
TPSA166.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.49
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175619340
3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175622612
2,6-bis[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-4-fluoro-s-indacene-1,5-dicarbonitrile
CID 175621905
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167122079
3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175625075
2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 175622929
3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile
CID 175631779
2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167125320
2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile
CID 167122083
3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile
CID 175622803
3,5-bis(dicyanomethylidene)-2,6-bis[5-(trifluoromethyl)pyrimidin-2-yl]-s-indacene-1,7-dicarbonitrile
CID 138739094

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile (CID 175619424) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-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#N)=C(c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1)C3=C(C#N)C#N.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile?
The InChIKey is LZCVAQYRJXBURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H7F12N7/c38-34(39,40)19-1-15(2-20(5-19)35(41,42)43)30-25(12-54)21-6-24-22(7-23(21)32(30)17(8-50)9-51)26(13-55)31(33(24)18(10-52)11-53)16-3-28(36(44,45)46)27(14-56)29(4-16)37(47,48)49/h1-7H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile?
2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile has a molecular weight of 777.49 g/mol, XLogP of 10.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 175619424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).