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

C28F17N3 — CID 76832781

IUPAC2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(F)c(F)c(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(F)c(F)c1F
InChIInChI=1S/C28F17N3/c29-14-10(15(30)21(36)13(20(14)35)28(43,44)45)4(1-46)7-8(5(2-47)11-16(31)22(37)26(41)23(38)17(11)32)9(7)6(3-48)12-18(33)24(39)27(42)25(40)19(12)34
InChIKeyBJBKGOKLNSXBQX-UHFFFAOYSA-N
MW701.29 g/mol
LogP8.90
Rot. Bonds3

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

2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 76832781) has the molecular formula C28F17N3 and a molecular weight of 701.29 g/mol. Its IUPAC name is 2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID76832781
Molecular FormulaC28F17N3
Molecular Weight701.29 g/mol
Exact Mass700.98
IUPAC Name2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(F)c(F)c(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(F)c(F)c1F
InChIInChI=1S/C28F17N3/c29-14-10(15(30)21(36)13(20(14)35)28(43,44)45)4(1-46)7-8(5(2-47)11-16(31)22(37)26(41)23(38)17(11)32)9(7)6(3-48)12-18(33)24(39)27(42)25(40)19(12)34
InChIKeyBJBKGOKLNSXBQX-UHFFFAOYSA-N
XLogP8.90
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.29
LogP ≤ 58.90
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile (CID 76832781) is 2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile is N#CC(=C1C(=C(C#N)c2c(F)c(F)c(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(F)c(F)c1F.
What is the InChIKey of 2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is BJBKGOKLNSXBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28F17N3/c29-14-10(15(30)21(36)13(20(14)35)28(43,44)45)4(1-46)7-8(5(2-47)11-16(31)22(37)26(41)23(38)17(11)32)9(7)6(3-48)12-18(33)24(39)27(42)25(40)19(12)34.
What are the key properties of 2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile?
2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 701.29 g/mol, XLogP of 8.90, 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-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 76832781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).