4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

C26F12N6 — CID 121430308

IUPAC4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#C/C(=C1C(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)C/1=C(\C#N)c1c(F)c(F)nc(F)c1F)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C26F12N6/c27-15-8(4-42)16(28)18(30)12(17(15)29)5(1-39)9-10(6(2-40)13-19(31)23(35)43-24(36)20(13)32)11(9)7(3-41)14-21(33)25(37)44-26(38)22(14)34/b9-5-,10-6+,11-7-
InChIKeyJKNDTJUSYGFRPQ-WJSDUCMSSA-N
MW624.30 g/mol
LogP6.26
Rot. Bonds3

About 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 121430308) has the molecular formula C26F12N6 and a molecular weight of 624.30 g/mol. Its IUPAC name is 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID121430308
Molecular FormulaC26F12N6
Molecular Weight624.30 g/mol
Exact Mass624.00
IUPAC Name4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#C/C(=C1C(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)C/1=C(\C#N)c1c(F)c(F)nc(F)c1F)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C26F12N6/c27-15-8(4-42)16(28)18(30)12(17(15)29)5(1-39)9-10(6(2-40)13-19(31)23(35)43-24(36)20(13)32)11(9)7(3-41)14-21(33)25(37)44-26(38)22(14)34/b9-5-,10-6+,11-7-
InChIKeyJKNDTJUSYGFRPQ-WJSDUCMSSA-N
XLogP6.26
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.30
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (CID 121430308) is 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is N#C/C(=C1C(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)C/1=C(\C#N)c1c(F)c(F)nc(F)c1F)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is JKNDTJUSYGFRPQ-WJSDUCMSSA-N. The full InChI is InChI=1S/C26F12N6/c27-15-8(4-42)16(28)18(30)12(17(15)29)5(1-39)9-10(6(2-40)13-19(31)23(35)43-24(36)20(13)32)11(9)7(3-41)14-21(33)25(37)44-26(38)22(14)34/b9-5-,10-6+,11-7-.
What are the key properties of 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 624.30 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,3Z)-2,3-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 121430308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).