4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

C31H3F14N5 — CID 174091107

IUPAC4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESCC(F)(F)c1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F
InChIInChI=1S/C31H3F14N5/c1-31(44,45)18-29(42)27(40)17(28(41)30(18)43)9(4-48)14-12(7(2-46)15-23(36)19(32)10(5-49)20(33)24(15)37)13(14)8(3-47)16-25(38)21(34)11(6-50)22(35)26(16)39/h1H3
InChIKeyMPAWJIMFPFMNQG-UHFFFAOYSA-N
MW711.37 g/mol
LogP8.46
Rot. Bonds4

About 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 174091107) has the molecular formula C31H3F14N5 and a molecular weight of 711.37 g/mol. Its IUPAC name is 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID174091107
Molecular FormulaC31H3F14N5
Molecular Weight711.37 g/mol
Exact Mass711.02
IUPAC Name4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESCC(F)(F)c1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F
InChIInChI=1S/C31H3F14N5/c1-31(44,45)18-29(42)27(40)17(28(41)30(18)43)9(4-48)14-12(7(2-46)15-23(36)19(32)10(5-49)20(33)24(15)37)13(14)8(3-47)16-25(38)21(34)11(6-50)22(35)26(16)39/h1H3
InChIKeyMPAWJIMFPFMNQG-UHFFFAOYSA-N
XLogP8.46
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.37
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (CID 174091107) is 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is CC(F)(F)c1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is MPAWJIMFPFMNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H3F14N5/c1-31(44,45)18-29(42)27(40)17(28(41)30(18)43)9(4-48)14-12(7(2-46)15-23(36)19(32)10(5-49)20(33)24(15)37)13(14)8(3-47)16-25(38)21(34)11(6-50)22(35)26(16)39/h1H3.
What are the key properties of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 711.37 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 174091107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).