4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile

C40H17F11N4 — CID 158039361

About 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile

4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile (PubChem CID 158039361) has the molecular formula C40H17F11N4 and a molecular weight of 762.58 g/mol. Its IUPAC name is 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
• PubChem CID: 158039361
• Molecular Formula: C40H17F11N4
• Molecular Weight: 762.58 g/mol
• Exact Mass: 762.13
• IUPAC Name: 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
• SMILES: [C-]#[N+]/C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=c1/cc(-c2ccc(C#N)c(F)c2)/c(=C(\C#N)c2cc(C)cc(C(F)(F)F)c2)cc1-c1ccc([N+]#[C-])c(F)c1
• InChI: InChI=1S/C40H17F11N4/c1-20-8-24(10-26(9-20)38(43,44)45)33(19-53)31-16-30(22-6-7-36(54-2)35(42)14-22)32(17-29(31)21-4-5-23(18-52)34(41)13-21)37(55-3)25-11-27(39(46,47)48)15-28(12-25)40(49,50)51/h4-17H,1H3/b33-31+,37-32-
• InChIKey: MULCCSVZZZTYEQ-LTBDBHJASA-N
• XLogP: 10.88
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.58
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile (CID 158039361) is 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile is [C-]#[N+]/C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=c1/cc(-c2ccc(C#N)c(F)c2)/c(=C(\C#N)c2cc(C)cc(C(F)(F)F)c2)cc1-c1ccc([N+]#[C-])c(F)c1.

What is the InChIKey of 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile?

The InChIKey is MULCCSVZZZTYEQ-LTBDBHJASA-N. The full InChI is InChI=1S/C40H17F11N4/c1-20-8-24(10-26(9-20)38(43,44)45)33(19-53)31-16-30(22-6-7-36(54-2)35(42)14-22)32(17-29(31)21-4-5-23(18-52)34(41)13-21)37(55-3)25-11-27(39(46,47)48)15-28(12-25)40(49,50)51/h4-17H,1H3/b33-31+,37-32-.

What are the key properties of 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile?

4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile has a molecular weight of 762.58 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 158039361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).