(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile

C36H2F6N10 — CID 171766803

About (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile

(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile (PubChem CID 171766803) has the molecular formula C36H2F6N10 and a molecular weight of 688.47 g/mol. Its IUPAC name is (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile.

Molecular Properties

• Compound Name: (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile
• PubChem CID: 171766803
• Molecular Formula: C36H2F6N10
• Molecular Weight: 688.47 g/mol
• Exact Mass: 688.04
• IUPAC Name: (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile
• SMILES: [C-]#[N+]C1=C(c2cc(F)c([N+]#[C-])c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1cc(F)c(C#N)c(F)c1F)=C3C#N
• InChI: InChI=1S/C36H2F6N10/c1-49-21(11-47)29-23(13-5-19(37)15(7-43)33(41)31(13)39)16(8-44)24-17(9-45)26-28(18(10-46)25(24)29)36(52-4)27(30(26)22(12-48)50-2)14-6-20(38)35(51-3)34(42)32(14)40/h5-6H/b29-21-,30-22-
• InChIKey: RMPIDCHGPQDKKI-DHQAUHHZSA-N
• XLogP: 8.24
• TPSA: 160.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.47
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile (CID 171766803) is (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile.

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

The canonical SMILES for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile is [C-]#[N+]C1=C(c2cc(F)c([N+]#[C-])c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1cc(F)c(C#N)c(F)c1F)=C3C#N.

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

The InChIKey is RMPIDCHGPQDKKI-DHQAUHHZSA-N. The full InChI is InChI=1S/C36H2F6N10/c1-49-21(11-47)29-23(13-5-19(37)15(7-43)33(41)31(13)39)16(8-44)24-17(9-45)26-28(18(10-46)25(24)29)36(52-4)27(30(26)22(12-48)50-2)14-6-20(38)35(51-3)34(42)32(14)40/h5-6H/b29-21-,30-22-.

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

(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile has a molecular weight of 688.47 g/mol, XLogP of 8.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile is sourced from PubChem (CID 171766803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).