4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

C30H3F12N5 — CID 174103612

About 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 174103612) has the molecular formula C30H3F12N5 and a molecular weight of 661.37 g/mol. Its IUPAC name is 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 174103612
• Molecular Formula: C30H3F12N5
• Molecular Weight: 661.37 g/mol
• Exact Mass: 661.02
• IUPAC Name: 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: C#Cc1c(F)c(F)c(C(C#N)=C2C(=C(N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C30H3F12N5/c1-2-7-18(31)24(37)14(25(38)19(7)32)8(3-43)12-13(9(4-44)15-26(39)20(33)10(5-45)21(34)27(15)40)16(12)30(47)17-28(41)22(35)11(6-46)23(36)29(17)42/h1H,47H2
• InChIKey: DRZPPAPGJWQTQK-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.37
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (CID 174103612) is 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

What is the SMILES notation for 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

The canonical SMILES for 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is C#Cc1c(F)c(F)c(C(C#N)=C2C(=C(N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F.

What is the InChIKey of 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

The InChIKey is DRZPPAPGJWQTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H3F12N5/c1-2-7-18(31)24(37)14(25(38)19(7)32)8(3-43)12-13(9(4-44)15-26(39)20(33)10(5-45)21(34)27(15)40)16(12)30(47)17-28(41)22(35)11(6-46)23(36)29(17)42/h1H,47H2.

What are the key properties of 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 661.37 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 174103612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).