4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile

C23H7F5N2O2 — CID 86042730

IUPAC4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(C#Cc3c(F)c(F)c(F)c(F)c3F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H7F5N2O2/c24-19-17(20(25)22(27)23(28)21(19)26)10-9-16-8-7-14(11-18(16)30(31)32)4-1-13-2-5-15(12-29)6-3-13/h2-3,5-8,11H
InChIKeyTWNPTOUMHWPFPB-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.96
Rot. Bonds1

About 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile

4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile (PubChem CID 86042730) has the molecular formula C23H7F5N2O2 and a molecular weight of 438.31 g/mol. Its IUPAC name is 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
PubChem CID86042730
Molecular FormulaC23H7F5N2O2
Molecular Weight438.31 g/mol
Exact Mass438.04
IUPAC Name4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(C#Cc3c(F)c(F)c(F)c(F)c3F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H7F5N2O2/c24-19-17(20(25)22(27)23(28)21(19)26)10-9-16-8-7-14(11-18(16)30(31)32)4-1-13-2-5-15(12-29)6-3-13/h2-3,5-8,11H
InChIKeyTWNPTOUMHWPFPB-UHFFFAOYSA-N
XLogP4.96
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 10184718
[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
CID 101355620
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
CID 101134374
S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 142187618
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene
CID 70792163
S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile (CID 86042730) is 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile is N#Cc1ccc(C#Cc2ccc(C#Cc3c(F)c(F)c(F)c(F)c3F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The InChIKey is TWNPTOUMHWPFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H7F5N2O2/c24-19-17(20(25)22(27)23(28)21(19)26)10-9-16-8-7-14(11-18(16)30(31)32)4-1-13-2-5-15(12-29)6-3-13/h2-3,5-8,11H.
What are the key properties of 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile?
4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile has a molecular weight of 438.31 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 86042730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).