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

C34H6F4N8 — CID 158023414

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

(3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile (PubChem CID 158023414) has the molecular formula C34H6F4N8 and a molecular weight of 602.47 g/mol. Its IUPAC name is (3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile
• PubChem CID: 158023414
• Molecular Formula: C34H6F4N8
• Molecular Weight: 602.47 g/mol
• Exact Mass: 602.07
• IUPAC Name: (3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2c(F)cc([N+]#[C-])cc2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1c(F)cc(C#N)cc1F)=C3C#N
• InChI: InChI=1S/C34H6F4N8/c1-43-16-7-24(37)32(25(38)8-16)33-29(27(14-42)45-3)19-9-17-18(10-20(19)34(33)46-4)28(26(13-41)44-2)30(21(17)12-40)31-22(35)5-15(11-39)6-23(31)36/h5-10H/b28-26+,29-27-
• InChIKey: IKATYLYXUFQZBD-ZTCSZMBZSA-N
• XLogP: 8.22
• TPSA: 112.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	8.22
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 (3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile?

The IUPAC name of (3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile (CID 158023414) is (3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile.

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

The canonical SMILES for (3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2c(F)cc([N+]#[C-])cc2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1c(F)cc(C#N)cc1F)=C3C#N.

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

The InChIKey is IKATYLYXUFQZBD-ZTCSZMBZSA-N. The full InChI is InChI=1S/C34H6F4N8/c1-43-16-7-24(37)32(25(38)8-16)33-29(27(14-42)45-3)19-9-17-18(10-20(19)34(33)46-4)28(26(13-41)44-2)30(21(17)12-40)31-22(35)5-15(11-39)6-23(31)36/h5-10H/b28-26+,29-27-.

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

(3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile has a molecular weight of 602.47 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile is sourced from PubChem (CID 158023414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).