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

C32H6F6N6 — CID 171763991

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

(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile (PubChem CID 171763991) has the molecular formula C32H6F6N6 and a molecular weight of 588.43 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile
• PubChem CID: 171763991
• Molecular Formula: C32H6F6N6
• Molecular Weight: 588.43 g/mol
• Exact Mass: 588.06
• IUPAC Name: (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(F)c(F)c2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccc(F)c(F)c1)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C32H6F6N6/c1-42-20(11-40)25-22(13-4-6-16(33)18(35)8-13)15(10-39)24-27(25)31(38)28-26(21(12-41)43-2)23(32(44-3)29(28)30(24)37)14-5-7-17(34)19(36)9-14/h4-9H/b25-20-,26-21+
• InChIKey: ZQXAPQUUKUYITN-NTDJFUTDSA-N
• XLogP: 8.08
• TPSA: 84.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	8.08
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile (CID 171763991) is (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile.

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

The canonical SMILES for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc(F)c(F)c2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccc(F)c(F)c1)/C3=C(\C#N)[N+]#[C-].

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

The InChIKey is ZQXAPQUUKUYITN-NTDJFUTDSA-N. The full InChI is InChI=1S/C32H6F6N6/c1-42-20(11-40)25-22(13-4-6-16(33)18(35)8-13)15(10-39)24-27(25)31(38)28-26(21(12-41)43-2)23(32(44-3)29(28)30(24)37)14-5-7-17(34)19(36)9-14/h4-9H/b25-20-,26-21+.

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

(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile has a molecular weight of 588.43 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile is sourced from PubChem (CID 171763991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).