(3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile

C31H9F2N7 — CID 164741239

About (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile

(3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile (PubChem CID 164741239) has the molecular formula C31H9F2N7 and a molecular weight of 517.46 g/mol. Its IUPAC name is (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile
• PubChem CID: 164741239
• Molecular Formula: C31H9F2N7
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.09
• IUPAC Name: (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1C(F)=C([N+]#[C-])c2c1c(-c1ccccc1)c1c(c2-c2ccccn2)C(C#N)=C(F)/C1=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C31H9F2N7/c1-36-19(15-35)23-24-20(16-10-6-5-7-11-16)25-26(30(37-2)29(33)27(25)31(38-3)39-4)22(18-12-8-9-13-40-18)21(24)17(14-34)28(23)32/h5-13H/b23-19+
• InChIKey: YZWLJTKPYFONBR-FCDQGJHFSA-N
• XLogP: 7.87
• TPSA: 77.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	7.87
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile?

The IUPAC name of (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile (CID 164741239) is (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile.

What is the SMILES notation for (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile?

The canonical SMILES for (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile is [C-]#[N+]C([N+]#[C-])=C1C(F)=C([N+]#[C-])c2c1c(-c1ccccc1)c1c(c2-c2ccccn2)C(C#N)=C(F)/C1=C(\C#N)[N+]#[C-].

What is the InChIKey of (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile?

The InChIKey is YZWLJTKPYFONBR-FCDQGJHFSA-N. The full InChI is InChI=1S/C31H9F2N7/c1-36-19(15-35)23-24-20(16-10-6-5-7-11-16)25-26(30(37-2)29(33)27(25)31(38-3)39-4)22(18-12-8-9-13-40-18)21(24)17(14-34)28(23)32/h5-13H/b23-19+.

What are the key properties of (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile?

(3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile has a molecular weight of 517.46 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[cyano(isocyano)methylidene]-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1-carbonitrile is sourced from PubChem (CID 164741239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).