(5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile

C23H3F6N7O2 — CID 129206096

IUPAC(5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile
SMILESN#C/C=C1/C(C#N)=C(C#N)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)C(C(C#N)C#N)C(C#N)=C3C#N
InChIInChI=1S/C23H3F6N7O2/c24-22(25,26)37-20-17-12(6-34)11(5-33)10(1-2-30)16(17)21(38-23(27,28)29)19-15(9(3-31)4-32)13(7-35)14(8-36)18(19)20/h1,9,15H/b10-1-
InChIKeyIXZNBKGBIKCRJP-LAFDYMOFSA-N
MW523.31 g/mol
LogP4.77
Rot. Bonds3

About (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile

(5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile (PubChem CID 129206096) has the molecular formula C23H3F6N7O2 and a molecular weight of 523.31 g/mol. Its IUPAC name is (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile.

Molecular Properties

Compound Name(5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile
PubChem CID129206096
Molecular FormulaC23H3F6N7O2
Molecular Weight523.31 g/mol
Exact Mass523.03
IUPAC Name(5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile
SMILESN#C/C=C1/C(C#N)=C(C#N)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)C(C(C#N)C#N)C(C#N)=C3C#N
InChIInChI=1S/C23H3F6N7O2/c24-22(25,26)37-20-17-12(6-34)11(5-33)10(1-2-30)16(17)21(38-23(27,28)29)19-15(9(3-31)4-32)13(7-35)14(8-36)18(19)20/h1,9,15H/b10-1-
InChIKeyIXZNBKGBIKCRJP-LAFDYMOFSA-N
XLogP4.77
TPSA184.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.31
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile?
The IUPAC name of (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile (CID 129206096) is (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile.
What is the SMILES notation for (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile?
The canonical SMILES for (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile is N#C/C=C1/C(C#N)=C(C#N)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)C(C(C#N)C#N)C(C#N)=C3C#N.
What is the InChIKey of (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile?
The InChIKey is IXZNBKGBIKCRJP-LAFDYMOFSA-N. The full InChI is InChI=1S/C23H3F6N7O2/c24-22(25,26)37-20-17-12(6-34)11(5-33)10(1-2-30)16(17)21(38-23(27,28)29)19-15(9(3-31)4-32)13(7-35)14(8-36)18(19)20/h1,9,15H/b10-1-.
What are the key properties of (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile?
(5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile has a molecular weight of 523.31 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(cyanomethylidene)-3-(dicyanomethyl)-4,8-bis(trifluoromethoxy)-3H-s-indacene-1,2,6,7-tetracarbonitrile is sourced from PubChem (CID 129206096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).