(2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile

C29F22N6 — CID 168854519

About (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile

(2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 168854519) has the molecular formula C29F22N6 and a molecular weight of 850.32 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile
• PubChem CID: 168854519
• Molecular Formula: C29F22N6
• Molecular Weight: 850.32 g/mol
• Exact Mass: 849.98
• IUPAC Name: (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile
• SMILES: N#C/C(=C1C(=C(\C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)C\1=C(\C#N)c1c(F)c(C(F)(F)F)nc(C(F)(F)F)c1F)c1c(F)c(C(F)(F)F)nc(C(F)(F)F)c1F
• InChI: InChI=1S/C29F22N6/c30-13-10(14(31)20(26(40,41)42)55-19(13)25(37,38)39)4(1-52)7-8(9(7)6(3-54)12-17(34)23(29(49,50)51)57-24(36)18(12)35)5(2-53)11-15(32)21(27(43,44)45)56-22(16(11)33)28(46,47)48/b7-4-,8-5+,9-6-
• InChIKey: NSEMKSKGTRUADE-KBSGQIHZSA-N
• XLogP: 10.18
• TPSA: 110.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.32
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile?

The IUPAC name of (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 168854519) is (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile.

What is the SMILES notation for (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile?

The canonical SMILES for (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile is N#C/C(=C1C(=C(\C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)C\1=C(\C#N)c1c(F)c(C(F)(F)F)nc(C(F)(F)F)c1F)c1c(F)c(C(F)(F)F)nc(C(F)(F)F)c1F.

What is the InChIKey of (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile?

The InChIKey is NSEMKSKGTRUADE-KBSGQIHZSA-N. The full InChI is InChI=1S/C29F22N6/c30-13-10(14(31)20(26(40,41)42)55-19(13)25(37,38)39)4(1-52)7-8(9(7)6(3-54)12-17(34)23(29(49,50)51)57-24(36)18(12)35)5(2-53)11-15(32)21(27(43,44)45)56-22(16(11)33)28(46,47)48/b7-4-,8-5+,9-6-.

What are the key properties of (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile?

(2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 850.32 g/mol, XLogP of 10.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 168854519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).