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

C29H5F12N5 — CID 174029503

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

4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 174029503) has the molecular formula C29H5F12N5 and a molecular weight of 651.37 g/mol. Its IUPAC name is 4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 174029503
• Molecular Formula: C29H5F12N5
• Molecular Weight: 651.37 g/mol
• Exact Mass: 651.04
• IUPAC Name: 4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: C#Cc1c(F)c(F)c(C(N)=C2C(=C(C#N)c3c(F)c(F)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/C29H5F12N5/c1-2-6-16(30)24(38)15(25(39)17(6)31)28(45)14-10(7(3-42)12-20(34)18(32)9(5-44)19(33)21(12)35)11(14)8(4-43)13-22(36)26(40)29(46)27(41)23(13)37/h1H,45-46H2
• InChIKey: DJIKZGNYVGQRIO-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.37
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (CID 174029503) is 4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

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

The canonical SMILES for 4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is C#Cc1c(F)c(F)c(C(N)=C2C(=C(C#N)c3c(F)c(F)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-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?

The InChIKey is DJIKZGNYVGQRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H5F12N5/c1-2-6-16(30)24(38)15(25(39)17(6)31)28(45)14-10(7(3-42)12-20(34)18(32)9(5-44)19(33)21(12)35)11(14)8(4-43)13-22(36)26(40)29(46)27(41)23(13)37/h1H,45-46H2.

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

4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 651.37 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 174029503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).