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

C34H5F5N8 — CID 168832493

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

(3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile (PubChem CID 168832493) has the molecular formula C34H5F5N8 and a molecular weight of 620.46 g/mol. Its IUPAC name is (3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile
• PubChem CID: 168832493
• Molecular Formula: C34H5F5N8
• Molecular Weight: 620.46 g/mol
• Exact Mass: 620.06
• IUPAC Name: (3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2c(F)cc([N+]#[C-])cc2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(F)c21)/C(=C(/C#N)[N+]#[C-])C(c1c(F)cc(C#N)cc1F)=C3C#N
• InChI: InChI=1S/C34H5F5N8/c1-44-15-7-21(37)30(22(38)8-15)32-25(23(12-42)45-2)17-9-16-18(11-41)26(29-19(35)5-14(10-40)6-20(29)36)31(24(13-43)46-3)27(16)33(39)28(17)34(32)47-4/h5-9H/b25-23-,31-24-
• InChIKey: DGRWWKRORSWALI-RRBAQHBPSA-N
• XLogP: 8.36
• TPSA: 112.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.46
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile (CID 168832493) is (3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile.

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

The canonical SMILES for (3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2c(F)cc([N+]#[C-])cc2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(F)c21)/C(=C(/C#N)[N+]#[C-])C(c1c(F)cc(C#N)cc1F)=C3C#N.

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

The InChIKey is DGRWWKRORSWALI-RRBAQHBPSA-N. The full InChI is InChI=1S/C34H5F5N8/c1-44-15-7-21(37)30(22(38)8-15)32-25(23(12-42)45-2)17-9-16-18(11-41)26(29-19(35)5-14(10-40)6-20(29)36)31(24(13-43)46-3)27(16)33(39)28(17)34(32)47-4/h5-9H/b25-23-,31-24-.

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

(3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile has a molecular weight of 620.46 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile is sourced from PubChem (CID 168832493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).