(1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile

C31H2F12N6 — CID 163766431

IUPAC(1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile
SMILESN#C/C(=C1C(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)\C\12CC2(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C31H2F12N6/c32-18-10(3-46)19(33)25(39)13(24(18)38)8(1-44)15-16(9(2-45)14-26(40)20(34)11(4-47)21(35)27(14)41)31(15)6-30(31,7-49)17-28(42)22(36)12(5-48)23(37)29(17)43/h6H2/b15-8-,16-9+
InChIKeyMCRLGBLKJLFBOC-IZKYPSLPSA-N
MW686.37 g/mol
LogP7.09
Rot. Bonds3

About (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile

(1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile (PubChem CID 163766431) has the molecular formula C31H2F12N6 and a molecular weight of 686.37 g/mol. Its IUPAC name is (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile.

Molecular Properties

Compound Name(1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile
PubChem CID163766431
Molecular FormulaC31H2F12N6
Molecular Weight686.37 g/mol
Exact Mass686.01
IUPAC Name(1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile
SMILESN#C/C(=C1C(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)\C\12CC2(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C31H2F12N6/c32-18-10(3-46)19(33)25(39)13(24(18)38)8(1-44)15-16(9(2-45)14-26(40)20(34)11(4-47)21(35)27(14)41)31(15)6-30(31,7-49)17-28(42)22(36)12(5-48)23(37)29(17)43/h6H2/b15-8-,16-9+
InChIKeyMCRLGBLKJLFBOC-IZKYPSLPSA-N
XLogP7.09
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.37
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile?
The IUPAC name of (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile (CID 163766431) is (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile.
What is the SMILES notation for (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile?
The canonical SMILES for (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile is N#C/C(=C1C(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)\C\12CC2(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.
What is the InChIKey of (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile?
The InChIKey is MCRLGBLKJLFBOC-IZKYPSLPSA-N. The full InChI is InChI=1S/C31H2F12N6/c32-18-10(3-46)19(33)25(39)13(24(18)38)8(1-44)15-16(9(2-45)14-26(40)20(34)11(4-47)21(35)27(14)41)31(15)6-30(31,7-49)17-28(42)22(36)12(5-48)23(37)29(17)43/h6H2/b15-8-,16-9+.
What are the key properties of (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile?
(1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile has a molecular weight of 686.37 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2Z)-1,2-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-5-(4-cyano-2,3,5,6-tetrafluorophenyl)spiro[2.2]pentane-5-carbonitrile is sourced from PubChem (CID 163766431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).