1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene

C22H10 — CID 12023743

IUPAC1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene
SMILESC#Cc1ccccc1C#Cc1cc(C#C)c(C#C)cc1C#C
InChIInChI=1S/C22H10/c1-5-17-11-9-10-12-21(17)13-14-22-16-19(7-3)18(6-2)15-20(22)8-4/h1-4,9-12,15-16H
InChIKeyGQSZTUNTHIWFLO-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.01
Rot. Bonds

About 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene

1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene (PubChem CID 12023743) has the molecular formula C22H10 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene
PubChem CID12023743
Molecular FormulaC22H10
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene
SMILESC#Cc1ccccc1C#Cc1cc(C#C)c(C#C)cc1C#C
InChIInChI=1S/C22H10/c1-5-17-11-9-10-12-21(17)13-14-22-16-19(7-3)18(6-2)15-20(22)8-4/h1-4,9-12,15-16H
InChIKeyGQSZTUNTHIWFLO-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene
CID 11138964
1-ethynyl-2-(3-phenylprop-1-ynyl)benzene
CID 132546495
4-ethynyl-3-[2-[2-[2-(4-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine
CID 56958698
1-ethynyl-2-(4-phenylbut-1-ynyl)benzene
CID 71600475
2-ethynylbenzonitrile
CID 11116074
1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
CID 11113270
2-chloro-5-[2-(2-ethynylphenyl)ethynyl]pyridine
CID 10857502
1,4-diethynyl-2,5-diphenylbenzene
CID 11644823
CID 173159878
CID 173159878
2-ethynyl-N,N-bis(2-ethynylphenyl)aniline
CID 87190952
ethane;1-ethynyl-2-methylbenzene
CID 142087520
1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 102413984

Frequently Asked Questions

What is the IUPAC name of 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene?
The IUPAC name of 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene (CID 12023743) is 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene?
The canonical SMILES for 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene is C#Cc1ccccc1C#Cc1cc(C#C)c(C#C)cc1C#C.
What is the InChIKey of 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene?
The InChIKey is GQSZTUNTHIWFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10/c1-5-17-11-9-10-12-21(17)13-14-22-16-19(7-3)18(6-2)15-20(22)8-4/h1-4,9-12,15-16H.
What are the key properties of 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene?
1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene has a molecular weight of 274.32 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene is sourced from PubChem (CID 12023743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).