4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile

C40H8F8N8 — CID 123298824

IUPAC4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(-c2cc(C#N)cc(-c3c(F)c(F)c(C#N)c(F)c3F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(C#N)cc(-c2c(F)c(F)c([N+]#[C-])c(F)c2F)c1
InChIInChI=1S/C40H8F8N8/c1-54-28(15-52)25-11-24(20-5-18(13-50)7-22(9-20)31-36(45)38(47)40(56-3)39(48)37(31)46)26(29(16-53)55-2)10-23(25)19-4-17(12-49)6-21(8-19)30-34(43)32(41)27(14-51)33(42)35(30)44/h4-11H/b28-25+,29-26-
InChIKeyWGPGYOHHIRHFHD-MGZNUUIQSA-N
MW752.54 g/mol
LogP8.74
Rot. Bonds4

About 4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile

4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 123298824) has the molecular formula C40H8F8N8 and a molecular weight of 752.54 g/mol. Its IUPAC name is 4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID123298824
Molecular FormulaC40H8F8N8
Molecular Weight752.54 g/mol
Exact Mass752.07
IUPAC Name4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(-c2cc(C#N)cc(-c3c(F)c(F)c(C#N)c(F)c3F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(C#N)cc(-c2c(F)c(F)c([N+]#[C-])c(F)c2F)c1
InChIInChI=1S/C40H8F8N8/c1-54-28(15-52)25-11-24(20-5-18(13-50)7-22(9-20)31-36(45)38(47)40(56-3)39(48)37(31)46)26(29(16-53)55-2)10-23(25)19-4-17(12-49)6-21(8-19)30-34(43)32(41)27(14-51)33(42)35(30)44/h4-11H/b28-25+,29-26-
InChIKeyWGPGYOHHIRHFHD-MGZNUUIQSA-N
XLogP8.74
TPSA132.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.54
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile (CID 123298824) is 4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile is [C-]#[N+]/C(C#N)=c1/cc(-c2cc(C#N)cc(-c3c(F)c(F)c(C#N)c(F)c3F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(C#N)cc(-c2c(F)c(F)c([N+]#[C-])c(F)c2F)c1.
What is the InChIKey of 4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is WGPGYOHHIRHFHD-MGZNUUIQSA-N. The full InChI is InChI=1S/C40H8F8N8/c1-54-28(15-52)25-11-24(20-5-18(13-50)7-22(9-20)31-36(45)38(47)40(56-3)39(48)37(31)46)26(29(16-53)55-2)10-23(25)19-4-17(12-49)6-21(8-19)30-34(43)32(41)27(14-51)33(42)35(30)44/h4-11H/b28-25+,29-26-.
What are the key properties of 4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 752.54 g/mol, XLogP of 8.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 123298824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).