4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

C30F12N6 — CID 59575031

IUPAC4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C30F12N6/c31-19-10(4-46)20(32)26(38)16(25(19)37)7(1-43)13-14(8(2-44)17-27(39)21(33)11(5-47)22(34)28(17)40)15(13)9(3-45)18-29(41)23(35)12(6-48)24(36)30(18)42/b13-7-,14-8+,15-9-
InChIKeyPUGLQYLNHVYWST-NNTIMSFMSA-N
MW672.35 g/mol
LogP7.22
Rot. Bonds3

About 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 59575031) has the molecular formula C30F12N6 and a molecular weight of 672.35 g/mol. Its IUPAC name is 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID59575031
Molecular FormulaC30F12N6
Molecular Weight672.35 g/mol
Exact Mass672.00
IUPAC Name4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C30F12N6/c31-19-10(4-46)20(32)26(38)16(25(19)37)7(1-43)13-14(8(2-44)17-27(39)21(33)11(5-47)22(34)28(17)40)15(13)9(3-45)18-29(41)23(35)12(6-48)24(36)30(18)42/b13-7-,14-8+,15-9-
InChIKeyPUGLQYLNHVYWST-NNTIMSFMSA-N
XLogP7.22
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.35
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (CID 59575031) is 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is N#CC(=C1C(=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c(C#N)c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.
What is the InChIKey of 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is PUGLQYLNHVYWST-NNTIMSFMSA-N. The full InChI is InChI=1S/C30F12N6/c31-19-10(4-46)20(32)26(38)16(25(19)37)7(1-43)13-14(8(2-44)17-27(39)21(33)11(5-47)22(34)28(17)40)15(13)9(3-45)18-29(41)23(35)12(6-48)24(36)30(18)42/b13-7-,14-8+,15-9-.
What are the key properties of 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 672.35 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 59575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).