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

C25H6F5N5 — CID 123719569

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

5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile (PubChem CID 123719569) has the molecular formula C25H6F5N5 and a molecular weight of 471.35 g/mol. Its IUPAC name is 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
• PubChem CID: 123719569
• Molecular Formula: C25H6F5N5
• Molecular Weight: 471.35 g/mol
• Exact Mass: 471.05
• IUPAC Name: 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
• SMILES: [C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c(-c2ccc(F)c(C#N)c2)c1
• InChI: InChI=1S/C25H6F5N5/c1-34-19(11-33)13-3-5-15(16(8-13)12-4-6-18(26)14(7-12)9-31)17(10-32)20-21(27)23(29)25(35-2)24(30)22(20)28/h3-8H/b17-15+,19-13+
• InChIKey: QJZQHVHOTWRIJL-WRLJEMBWSA-N
• XLogP: 4.75
• TPSA: 80.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.35
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile?

The IUPAC name of 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile (CID 123719569) is 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile is [C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c(-c2ccc(F)c(C#N)c2)c1.

What is the InChIKey of 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile?

The InChIKey is QJZQHVHOTWRIJL-WRLJEMBWSA-N. The full InChI is InChI=1S/C25H6F5N5/c1-34-19(11-33)13-3-5-15(16(8-13)12-4-6-18(26)14(7-12)9-31)17(10-32)20-21(27)23(29)25(35-2)24(30)22(20)28/h3-8H/b17-15+,19-13+.

What are the key properties of 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile?

5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile has a molecular weight of 471.35 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 123719569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).