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-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile

C39H2F28N4 — CID 87435257

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;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.N#CCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C30F21N3.C9H2F7N/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;10-5-3(1-2-17)6(11)8(13)4(7(5)12)9(14,15)16/h;1H2/b7-4-,8-5-,9-6-;
InChIKeyIKZRUYRMPMASSK-MKJXZTHGSA-N
MW1058.42 g/mol
LogP13.99
Rot. Bonds4

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-[2,3,5,6-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;2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 87435257) has the molecular formula C39H2F28N4 and a molecular weight of 1058.42 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;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;2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID87435257
Molecular FormulaC39H2F28N4
Molecular Weight1058.42 g/mol
Exact Mass1057.98
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;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.N#CCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C30F21N3.C9H2F7N/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;10-5-3(1-2-17)6(11)8(13)4(7(5)12)9(14,15)16/h;1H2/b7-4-,8-5-,9-6-;
InChIKeyIKZRUYRMPMASSK-MKJXZTHGSA-N
XLogP13.99
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.42
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;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;2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile (CID 87435257) 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;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;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;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.N#CCc1c(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;2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is IKZRUYRMPMASSK-MKJXZTHGSA-N. The full InChI is InChI=1S/C30F21N3.C9H2F7N/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;10-5-3(1-2-17)6(11)8(13)4(7(5)12)9(14,15)16/h;1H2/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-[2,3,5,6-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;2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 1058.42 g/mol, XLogP of 13.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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;2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 87435257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).