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

C22H8F5N2+ — CID 101335846

IUPAC4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium
SMILESN#[N+]c1ccc(C#Cc2ccc(C#Cc3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C22H8F5N2/c23-18-17(19(24)21(26)22(27)20(18)25)12-9-14-4-1-13(2-5-14)3-6-15-7-10-16(29-28)11-8-15/h1-2,4-5,7-8,10-11H/q+1
InChIKeyGBYLIZAMEKUZHN-UHFFFAOYSA-N
MW395.31 g/mol
LogP5.67
Rot. Bonds

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

4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium (PubChem CID 101335846) has the molecular formula C22H8F5N2+ and a molecular weight of 395.31 g/mol. Its IUPAC name is 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium.

Molecular Properties

Compound Name4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium
PubChem CID101335846
Molecular FormulaC22H8F5N2+
Molecular Weight395.31 g/mol
Exact Mass395.06
IUPAC Name4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium
SMILESN#[N+]c1ccc(C#Cc2ccc(C#Cc3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C22H8F5N2/c23-18-17(19(24)21(26)22(27)20(18)25)12-9-14-4-1-13(2-5-14)3-6-15-7-10-16(29-28)11-8-15/h1-2,4-5,7-8,10-11H/q+1
InChIKeyGBYLIZAMEKUZHN-UHFFFAOYSA-N
XLogP5.67
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium?
The IUPAC name of 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium (CID 101335846) is 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium.
What is the SMILES notation for 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium?
The canonical SMILES for 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium is N#[N+]c1ccc(C#Cc2ccc(C#Cc3c(F)c(F)c(F)c(F)c3F)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium?
The InChIKey is GBYLIZAMEKUZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F5N2/c23-18-17(19(24)21(26)22(27)20(18)25)12-9-14-4-1-13(2-5-14)3-6-15-7-10-16(29-28)11-8-15/h1-2,4-5,7-8,10-11H/q+1.
What are the key properties of 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium?
4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium has a molecular weight of 395.31 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenediazonium is sourced from PubChem (CID 101335846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).