4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

C31HF15N4 — CID 58569909

IUPAC4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESC#Cc1c(F)c(F)c(/C(C#N)=C2C(=C(/C#N)c3c(F)c(F)c(C#N)c(F)c3F)C/2=C(/C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C31HF15N4/c1-2-7-19(32)23(36)15(24(37)20(7)33)8(3-47)12-13(9(4-48)16-25(38)21(34)11(6-50)22(35)26(16)39)14(12)10(5-49)17-27(40)29(42)18(31(44,45)46)30(43)28(17)41/h1H/b12-8-,13-9+,14-10-
InChIKeyCZIPACJUSBXOHV-GXSCZCTFSA-N
MW714.35 g/mol
LogP8.47
Rot. Bonds3

About 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 58569909) has the molecular formula C31HF15N4 and a molecular weight of 714.35 g/mol. Its IUPAC name is 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID58569909
Molecular FormulaC31HF15N4
Molecular Weight714.35 g/mol
Exact Mass714.00
IUPAC Name4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESC#Cc1c(F)c(F)c(/C(C#N)=C2C(=C(/C#N)c3c(F)c(F)c(C#N)c(F)c3F)C/2=C(/C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C31HF15N4/c1-2-7-19(32)23(36)15(24(37)20(7)33)8(3-47)12-13(9(4-48)16-25(38)21(34)11(6-50)22(35)26(16)39)14(12)10(5-49)17-27(40)29(42)18(31(44,45)46)30(43)28(17)41/h1H/b12-8-,13-9+,14-10-
InChIKeyCZIPACJUSBXOHV-GXSCZCTFSA-N
XLogP8.47
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.35
LogP ≤ 58.47
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (CID 58569909) is 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is C#Cc1c(F)c(F)c(/C(C#N)=C2C(=C(/C#N)c3c(F)c(F)c(C#N)c(F)c3F)C/2=C(/C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is CZIPACJUSBXOHV-GXSCZCTFSA-N. The full InChI is InChI=1S/C31HF15N4/c1-2-7-19(32)23(36)15(24(37)20(7)33)8(3-47)12-13(9(4-48)16-25(38)21(34)11(6-50)22(35)26(16)39)14(12)10(5-49)17-27(40)29(42)18(31(44,45)46)30(43)28(17)41/h1H/b12-8-,13-9+,14-10-.
What are the key properties of 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 714.35 g/mol, XLogP of 8.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 58569909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).