(2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile

C24H6F6N6 — CID 140797570

IUPAC(2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile
SMILES[C-]#[N+]/C(=C1C(=C(\C#N)c2cc(F)nc(F)c2)C/1=C(\C#N)c1cc(F)nc(F)c1)c1cc(F)nc(F)c1
InChIInChI=1S/C24H6F6N6/c1-33-24(12-6-19(29)36-20(30)7-12)23-21(13(8-31)10-2-15(25)34-16(26)3-10)22(23)14(9-32)11-4-17(27)35-18(28)5-11/h2-7H/b21-13-,22-14+,24-23+
InChIKeyRBUCBBTXVNLQFM-CYIORSQJSA-N
MW492.34 g/mol
LogP5.30
Rot. Bonds3

About (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile

(2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile (PubChem CID 140797570) has the molecular formula C24H6F6N6 and a molecular weight of 492.34 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile
PubChem CID140797570
Molecular FormulaC24H6F6N6
Molecular Weight492.34 g/mol
Exact Mass492.06
IUPAC Name(2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile
SMILES[C-]#[N+]/C(=C1C(=C(\C#N)c2cc(F)nc(F)c2)C/1=C(\C#N)c1cc(F)nc(F)c1)c1cc(F)nc(F)c1
InChIInChI=1S/C24H6F6N6/c1-33-24(12-6-19(29)36-20(30)7-12)23-21(13(8-31)10-2-15(25)34-16(26)3-10)22(23)14(9-32)11-4-17(27)35-18(28)5-11/h2-7H/b21-13-,22-14+,24-23+
InChIKeyRBUCBBTXVNLQFM-CYIORSQJSA-N
XLogP5.30
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.34
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile?
The IUPAC name of (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile (CID 140797570) is (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile.
What is the SMILES notation for (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile?
The canonical SMILES for (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile is [C-]#[N+]/C(=C1C(=C(\C#N)c2cc(F)nc(F)c2)C/1=C(\C#N)c1cc(F)nc(F)c1)c1cc(F)nc(F)c1.
What is the InChIKey of (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile?
The InChIKey is RBUCBBTXVNLQFM-CYIORSQJSA-N. The full InChI is InChI=1S/C24H6F6N6/c1-33-24(12-6-19(29)36-20(30)7-12)23-21(13(8-31)10-2-15(25)34-16(26)3-10)22(23)14(9-32)11-4-17(27)35-18(28)5-11/h2-7H/b21-13-,22-14+,24-23+.
What are the key properties of (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile?
(2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile has a molecular weight of 492.34 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-[cyano-(2,6-difluoro-4-pyridinyl)methylidene]-3-[(2,6-difluoro-4-pyridinyl)-isocyanomethylidene]cyclopropylidene]-2-(2,6-difluoro-4-pyridinyl)acetonitrile is sourced from PubChem (CID 140797570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).