3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile

C36H10F10N4 — CID 123504786

IUPAC3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile
SMILES[C-]#[N+]/C(c1cccc(C#N)c1)=c1/cc(-c2c(F)c(F)c(F)c(F)c2F)/c(=C(\C#N)c2cccc([N+]#[C-])c2)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H10F10N4/c1-49-18-8-4-6-16(10-18)23(14-48)19-11-21(25-28(39)32(43)35(46)33(44)29(25)40)22(36(50-2)17-7-3-5-15(9-17)13-47)12-20(19)24-26(37)30(41)34(45)31(42)27(24)38/h3-12H/b23-19+,36-22-
InChIKeySCIMMWKZUZBHTA-GQVUPETGSA-N
MW688.48 g/mol
LogP8.63
Rot. Bonds4

About 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile

3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile (PubChem CID 123504786) has the molecular formula C36H10F10N4 and a molecular weight of 688.48 g/mol. Its IUPAC name is 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile
PubChem CID123504786
Molecular FormulaC36H10F10N4
Molecular Weight688.48 g/mol
Exact Mass688.07
IUPAC Name3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile
SMILES[C-]#[N+]/C(c1cccc(C#N)c1)=c1/cc(-c2c(F)c(F)c(F)c(F)c2F)/c(=C(\C#N)c2cccc([N+]#[C-])c2)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H10F10N4/c1-49-18-8-4-6-16(10-18)23(14-48)19-11-21(25-28(39)32(43)35(46)33(44)29(25)40)22(36(50-2)17-7-3-5-15(9-17)13-47)12-20(19)24-26(37)30(41)34(45)31(42)27(24)38/h3-12H/b23-19+,36-22-
InChIKeySCIMMWKZUZBHTA-GQVUPETGSA-N
XLogP8.63
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.48
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile?
The IUPAC name of 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile (CID 123504786) is 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile?
The canonical SMILES for 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile is [C-]#[N+]/C(c1cccc(C#N)c1)=c1/cc(-c2c(F)c(F)c(F)c(F)c2F)/c(=C(\C#N)c2cccc([N+]#[C-])c2)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile?
The InChIKey is SCIMMWKZUZBHTA-GQVUPETGSA-N. The full InChI is InChI=1S/C36H10F10N4/c1-49-18-8-4-6-16(10-18)23(14-48)19-11-21(25-28(39)32(43)35(46)33(44)29(25)40)22(36(50-2)17-7-3-5-15(9-17)13-47)12-20(19)24-26(37)30(41)34(45)31(42)27(24)38/h3-12H/b23-19+,36-22-.
What are the key properties of 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile?
3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile has a molecular weight of 688.48 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile is sourced from PubChem (CID 123504786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).