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

C27F18N6 — CID 121430311

IUPAC2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)C1=C(C#N)c1c(F)c(F)nc(C(F)(F)F)c1F)c1c(F)c(F)nc(C(F)(F)F)c1F
InChIInChI=1S/C27F18N6/c28-13-10(16(31)22(34)49-19(13)25(37,38)39)4(1-46)7-8(5(2-47)11-14(29)20(26(40,41)42)50-23(35)17(11)32)9(7)6(3-48)12-15(30)21(27(43,44)45)51-24(36)18(12)33/b7-4-,8-5-,9-6-
InChIKeySJNHWXLVMQCMNQ-PXLQOLDUSA-N
MW750.30 g/mol
LogP8.43
Rot. Bonds3

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

2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 121430311) has the molecular formula C27F18N6 and a molecular weight of 750.30 g/mol. Its IUPAC name is 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID121430311
Molecular FormulaC27F18N6
Molecular Weight750.30 g/mol
Exact Mass749.99
IUPAC Name2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)C1=C(C#N)c1c(F)c(F)nc(C(F)(F)F)c1F)c1c(F)c(F)nc(C(F)(F)F)c1F
InChIInChI=1S/C27F18N6/c28-13-10(16(31)22(34)49-19(13)25(37,38)39)4(1-46)7-8(5(2-47)11-14(29)20(26(40,41)42)50-23(35)17(11)32)9(7)6(3-48)12-15(30)21(27(43,44)45)51-24(36)18(12)33/b7-4-,8-5-,9-6-
InChIKeySJNHWXLVMQCMNQ-PXLQOLDUSA-N
XLogP8.43
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.30
LogP ≤ 58.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 121430311) is 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CC(=C1C(=C(C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)C1=C(C#N)c1c(F)c(F)nc(C(F)(F)F)c1F)c1c(F)c(F)nc(C(F)(F)F)c1F.
What is the InChIKey of 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is SJNHWXLVMQCMNQ-PXLQOLDUSA-N. The full InChI is InChI=1S/C27F18N6/c28-13-10(16(31)22(34)49-19(13)25(37,38)39)4(1-46)7-8(5(2-47)11-14(29)20(26(40,41)42)50-23(35)17(11)32)9(7)6(3-48)12-15(30)21(27(43,44)45)51-24(36)18(12)33/b7-4-,8-5-,9-6-.
What are the key properties of 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 750.30 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 121430311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).