4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

C31H4F12N6 — CID 174024342

IUPAC4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESC/N=C/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/C31H4F12N6/c1-49-7-13-24(36)30(42)19(31(43)25(13)37)10(4-46)16-14(8(2-44)17-26(38)20(32)11(5-47)21(33)27(17)39)15(16)9(3-45)18-28(40)22(34)12(6-48)23(35)29(18)41/h7H,1H3/b14-8?,15-9?,16-10?,49-7+
InChIKeyIIHIIJJNQIFRRL-QSZFTWSPSA-N
MW688.39 g/mol
LogP7.39
Rot. Bonds4

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

4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 174024342) has the molecular formula C31H4F12N6 and a molecular weight of 688.39 g/mol. Its IUPAC name is 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]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-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID174024342
Molecular FormulaC31H4F12N6
Molecular Weight688.39 g/mol
Exact Mass688.03
IUPAC Name4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESC/N=C/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/C31H4F12N6/c1-49-7-13-24(36)30(42)19(31(43)25(13)37)10(4-46)16-14(8(2-44)17-26(38)20(32)11(5-47)21(33)27(17)39)15(16)9(3-45)18-28(40)22(34)12(6-48)23(35)29(18)41/h7H,1H3/b14-8?,15-9?,16-10?,49-7+
InChIKeyIIHIIJJNQIFRRL-QSZFTWSPSA-N
XLogP7.39
TPSA131.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.39
LogP ≤ 57.39
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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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-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]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-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (CID 174024342) is 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]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-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]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-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is C/N=C/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-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is IIHIIJJNQIFRRL-QSZFTWSPSA-N. The full InChI is InChI=1S/C31H4F12N6/c1-49-7-13-24(36)30(42)19(31(43)25(13)37)10(4-46)16-14(8(2-44)17-26(38)20(32)11(5-47)21(33)27(17)39)15(16)9(3-45)18-28(40)22(34)12(6-48)23(35)29(18)41/h7H,1H3/b14-8?,15-9?,16-10?,49-7+.
What are the key properties of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 688.39 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 174024342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).