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

C30F21N3 — CID 58569904

IUPAC2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C1=C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C30F21N3/c31-16-10(17(32)23(38)13(22(16)37)28(43,44)45)4(1-52)7-8(5(2-53)11-18(33)24(39)14(29(46,47)48)25(40)19(11)34)9(7)6(3-54)12-20(35)26(41)15(30(49,50)51)27(42)21(12)36/b7-4-,8-5-,9-6-
InChIKeyZGPGCUNWOKOMAP-PXLQOLDUSA-N
MW801.31 g/mol
LogP10.66
Rot. Bonds3

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

2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 58569904) has the molecular formula C30F21N3 and a molecular weight of 801.31 g/mol. Its IUPAC name is 2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID58569904
Molecular FormulaC30F21N3
Molecular Weight801.31 g/mol
Exact Mass800.98
IUPAC Name2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C1=C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C30F21N3/c31-16-10(17(32)23(38)13(22(16)37)28(43,44)45)4(1-52)7-8(5(2-53)11-18(33)24(39)14(29(46,47)48)25(40)19(11)34)9(7)6(3-54)12-20(35)26(41)15(30(49,50)51)27(42)21(12)36/b7-4-,8-5-,9-6-
InChIKeyZGPGCUNWOKOMAP-PXLQOLDUSA-N
XLogP10.66
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.31
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile (CID 58569904) is 2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile is N#CC(=C1C(=C(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C1=C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is ZGPGCUNWOKOMAP-PXLQOLDUSA-N. The full InChI is InChI=1S/C30F21N3/c31-16-10(17(32)23(38)13(22(16)37)28(43,44)45)4(1-52)7-8(5(2-53)11-18(33)24(39)14(29(46,47)48)25(40)19(11)34)9(7)6(3-54)12-20(35)26(41)15(30(49,50)51)27(42)21(12)36/b7-4-,8-5-,9-6-.
What are the key properties of 2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 801.31 g/mol, XLogP of 10.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 58569904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).