4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile

C30H3F12N5 — CID 158613948

About 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile

4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile (PubChem CID 158613948) has the molecular formula C30H3F12N5 and a molecular weight of 661.37 g/mol. Its IUPAC name is 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile
• PubChem CID: 158613948
• Molecular Formula: C30H3F12N5
• Molecular Weight: 661.37 g/mol
• Exact Mass: 661.02
• IUPAC Name: 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile
• SMILES: [C-]#[N+]C(=C1C(=C(F)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F
• InChI: InChI=1S/C30H3F12N5/c1-7-8(4-43)18(32)24(38)15(17(7)31)21(35)13-11(9(5-44)12-22(36)27(41)30(47-3)28(42)23(12)37)14(13)29(46-2)16-25(39)19(33)10(6-45)20(34)26(16)40/h1H3
• InChIKey: LAZLCINPOYWMRQ-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 80.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.37
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile?

The IUPAC name of 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile (CID 158613948) is 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile.

What is the SMILES notation for 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile?

The canonical SMILES for 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile is [C-]#[N+]C(=C1C(=C(F)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.

What is the InChIKey of 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile?

The InChIKey is LAZLCINPOYWMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H3F12N5/c1-7-8(4-43)18(32)24(38)15(17(7)31)21(35)13-11(9(5-44)12-22(36)27(41)30(47-3)28(42)23(12)37)14(13)29(46-2)16-25(39)19(33)10(6-45)20(34)26(16)40/h1H3.

What are the key properties of 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile?

4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile has a molecular weight of 661.37 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile is sourced from PubChem (CID 158613948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).