5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile

C46H16F2N8 — CID 170527159

About 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile

5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (PubChem CID 170527159) has the molecular formula C46H16F2N8 and a molecular weight of 718.69 g/mol. Its IUPAC name is 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
• PubChem CID: 170527159
• Molecular Formula: C46H16F2N8
• Molecular Weight: 718.69 g/mol
• Exact Mass: 718.15
• IUPAC Name: 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\C#N)c1cc(C#N)cc(C#N)c1)C(c1ccc(F)cc1)=C3C#N
• InChI: InChI=1S/C46H16F2N8/c1-54-33-15-30(16-34(17-33)55-2)40(23-52)45-37-18-35-36(19-38(37)46(56-3)43(45)28-6-10-32(48)11-7-28)44(42(41(35)24-53)27-4-8-31(47)9-5-27)39(22-51)29-13-25(20-49)12-26(14-29)21-50/h4-19H/b44-39-,45-40-
• InChIKey: CQCIFQRHFLIXLT-CSZLEYPDSA-N
• XLogP: 10.93
• TPSA: 132.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.69
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (CID 170527159) is 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\C#N)c1cc(C#N)cc(C#N)c1)C(c1ccc(F)cc1)=C3C#N.

What is the InChIKey of 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?

The InChIKey is CQCIFQRHFLIXLT-CSZLEYPDSA-N. The full InChI is InChI=1S/C46H16F2N8/c1-54-33-15-30(16-34(17-33)55-2)40(23-52)45-37-18-35-36(19-38(37)46(56-3)43(45)28-6-10-32(48)11-7-28)44(42(41(35)24-53)27-4-8-31(47)9-5-27)39(22-51)29-13-25(20-49)12-26(14-29)21-50/h4-19H/b44-39-,45-40-.

What are the key properties of 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?

5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 718.69 g/mol, XLogP of 10.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 170527159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).