(3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile

C35H5F4N9 — CID 171766788

About (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile

(3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile (PubChem CID 171766788) has the molecular formula C35H5F4N9 and a molecular weight of 627.48 g/mol. Its IUPAC name is (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile
• PubChem CID: 171766788
• Molecular Formula: C35H5F4N9
• Molecular Weight: 627.48 g/mol
• Exact Mass: 627.06
• IUPAC Name: (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc([N+]#[C-])c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C#N)c(F)c1F)=C3C#N
• InChI: InChI=1S/C35H5F4N9/c1-45-22-8-7-17(33(38)34(22)39)29-28(23(13-43)46-2)19-9-18-20(11-41)25(16-6-5-15(10-40)31(36)32(16)37)30(24(14-44)47-3)26(18)21(12-42)27(19)35(29)48-4/h5-9H/b28-23-,30-24-
• InChIKey: XBSJLICMJCSFEV-DDVWKYQUSA-N
• XLogP: 8.09
• TPSA: 136.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.48
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile?

The IUPAC name of (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile (CID 171766788) is (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile.

What is the SMILES notation for (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile?

The canonical SMILES for (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile is [C-]#[N+]C1=C(c2ccc([N+]#[C-])c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C#N)c(F)c1F)=C3C#N.

What is the InChIKey of (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile?

The InChIKey is XBSJLICMJCSFEV-DDVWKYQUSA-N. The full InChI is InChI=1S/C35H5F4N9/c1-45-22-8-7-17(33(38)34(22)39)29-28(23(13-43)46-2)19-9-18-20(11-41)25(16-6-5-15(10-40)31(36)32(16)37)30(24(14-44)47-3)26(18)21(12-42)27(19)35(29)48-4/h5-9H/b28-23-,30-24-.

What are the key properties of (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile?

(3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile has a molecular weight of 627.48 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile is sourced from PubChem (CID 171766788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).