5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile

C40H8F8N8 — CID 123527535

About 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile

5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 123527535) has the molecular formula C40H8F8N8 and a molecular weight of 752.54 g/mol. Its IUPAC name is 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 123527535
• Molecular Formula: C40H8F8N8
• Molecular Weight: 752.54 g/mol
• Exact Mass: 752.07
• IUPAC Name: 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2cc(C#N)cc(C#N)c2)/c(=C(\C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)cc1-c1cc(C#N)cc([N+]#[C-])c1
• InChI: InChI=1S/C40H8F8N8/c1-54-22-8-19(14-51)7-21(9-22)24-10-25(27(15-52)29-33(43)37(47)40(56-3)38(48)34(29)44)23(20-5-17(12-49)4-18(6-20)13-50)11-26(24)39(55-2)30-35(45)31(41)28(16-53)32(42)36(30)46/h4-11H/b27-25+,39-26-
• InChIKey: IRBAVGYRJMONEN-MPCBOEOISA-N
• XLogP: 8.52
• 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	752.54
LogP ≤ 5	8.52
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': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile (CID 123527535) is 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2cc(C#N)cc(C#N)c2)/c(=C(\C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)cc1-c1cc(C#N)cc([N+]#[C-])c1.

What is the InChIKey of 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile?

The InChIKey is IRBAVGYRJMONEN-MPCBOEOISA-N. The full InChI is InChI=1S/C40H8F8N8/c1-54-22-8-19(14-51)7-21(9-22)24-10-25(27(15-52)29-33(43)37(47)40(56-3)38(48)34(29)44)23(20-5-17(12-49)4-18(6-20)13-50)11-26(24)39(55-2)30-35(45)31(41)28(16-53)32(42)36(30)46/h4-11H/b27-25+,39-26-.

What are the key properties of 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile?

5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 752.54 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 123527535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).