(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile

C32H10F2N6 — CID 155618527

About (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile

(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile (PubChem CID 155618527) has the molecular formula C32H10F2N6 and a molecular weight of 516.47 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
• PubChem CID: 155618527
• Molecular Formula: C32H10F2N6
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.09
• IUPAC Name: (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(F)c3c(c(F)c21)/C(=C(\C#N)[N+]#[C-])C(c1ccccc1)=C3C#N
• InChI: InChI=1S/C32H10F2N6/c1-39-21(15-37)27-23(17-9-5-3-6-10-17)19(13-35)25-29(27)32(34)30-26(31(25)33)20(14-36)24(18-11-7-4-8-12-18)28(30)22(16-38)40-2/h3-12H/b27-21-,28-22+
• InChIKey: CAABPOAFSBYTFA-KKTFQPMKSA-N
• XLogP: 7.17
• TPSA: 103.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	7.17
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,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile?

The IUPAC name of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile (CID 155618527) is (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile.

What is the SMILES notation for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile?

The canonical SMILES for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile is [C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(F)c3c(c(F)c21)/C(=C(\C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.

What is the InChIKey of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile?

The InChIKey is CAABPOAFSBYTFA-KKTFQPMKSA-N. The full InChI is InChI=1S/C32H10F2N6/c1-39-21(15-37)27-23(17-9-5-3-6-10-17)19(13-35)25-29(27)32(34)30-26(31(25)33)20(14-36)24(18-11-7-4-8-12-18)28(30)22(16-38)40-2/h3-12H/b27-21-,28-22+.

What are the key properties of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile?

(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile has a molecular weight of 516.47 g/mol, XLogP of 7.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 155618527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).