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

C23HF6N7O2 — CID 129206091

IUPAC(3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-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/C23HF6N7O2/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/h1H/b10-1-
InChIKeyNKBDUAJGHKPUHM-LAFDYMOFSA-N
MW521.30 g/mol
LogP4.82
Rot. Bonds2

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

(3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile (PubChem CID 129206091) has the molecular formula C23HF6N7O2 and a molecular weight of 521.30 g/mol. Its IUPAC name is (3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile.

Molecular Properties

Compound Name(3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile
PubChem CID129206091
Molecular FormulaC23HF6N7O2
Molecular Weight521.30 g/mol
Exact Mass521.01
IUPAC Name(3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-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/C23HF6N7O2/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/h1H/b10-1-
InChIKeyNKBDUAJGHKPUHM-LAFDYMOFSA-N
XLogP4.82
TPSA184.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.30
LogP ≤ 54.82
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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile?
The IUPAC name of (3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile (CID 129206091) is (3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile.
What is the SMILES notation for (3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile?
The canonical SMILES for (3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-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 (3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile?
The InChIKey is NKBDUAJGHKPUHM-LAFDYMOFSA-N. The full InChI is InChI=1S/C23HF6N7O2/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/h1H/b10-1-.
What are the key properties of (3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile?
(3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile has a molecular weight of 521.30 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(cyanomethylidene)-5-(dicyanomethylidene)-4,8-bis(trifluoromethoxy)-s-indacene-1,2,6,7-tetracarbonitrile is sourced from PubChem (CID 129206091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).