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

C32H4F4N10 — CID 171763983

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

(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile (PubChem CID 171763983) has the molecular formula C32H4F4N10 and a molecular weight of 604.45 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile.

Molecular Properties

• Compound Name: (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
• PubChem CID: 171763983
• Molecular Formula: C32H4F4N10
• Molecular Weight: 604.45 g/mol
• Exact Mass: 604.06
• IUPAC Name: (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
• SMILES: [C-]#[N+]C1=C(c2cc(F)nc(F)c2)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1cc(F)nc(F)c1)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C32H4F4N10/c1-42-18(11-40)30-24(13-4-20(33)45-21(34)5-13)15(8-37)26-16(9-38)29-28(17(10-39)27(26)30)31(19(12-41)43-2)25(32(29)44-3)14-6-22(35)46-23(36)7-14/h4-7H/b30-18-,31-19+
• InChIKey: AQESOVOUJDCCMS-LJHNCSMGSA-N
• XLogP: 6.33
• TPSA: 157.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.45
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile?

The IUPAC name of (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile (CID 171763983) is (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile.

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

The canonical SMILES for (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile is [C-]#[N+]C1=C(c2cc(F)nc(F)c2)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1cc(F)nc(F)c1)/C3=C(\C#N)[N+]#[C-].

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

The InChIKey is AQESOVOUJDCCMS-LJHNCSMGSA-N. The full InChI is InChI=1S/C32H4F4N10/c1-42-18(11-40)30-24(13-4-20(33)45-21(34)5-13)15(8-37)26-16(9-38)29-28(17(10-39)27(26)30)31(19(12-41)43-2)25(32(29)44-3)14-6-22(35)46-23(36)7-14/h4-7H/b30-18-,31-19+.

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

(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile has a molecular weight of 604.45 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile is sourced from PubChem (CID 171763983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).