1,4-diethynyl-2,5-diphenylbenzene

C22H14 — CID 11644823

IUPAC1,4-diethynyl-2,5-diphenylbenzene
SMILESC#Cc1cc(-c2ccccc2)c(C#C)cc1-c1ccccc1
InChIInChI=1S/C22H14/c1-3-17-15-22(20-13-9-6-10-14-20)18(4-2)16-21(17)19-11-7-5-8-12-19/h1-2,5-16H
InChIKeyXKAYHMNUSXBZIV-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.98
Rot. Bonds2

About 1,4-diethynyl-2,5-diphenylbenzene

1,4-diethynyl-2,5-diphenylbenzene (PubChem CID 11644823) has the molecular formula C22H14 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1,4-diethynyl-2,5-diphenylbenzene.

Molecular Properties

Compound Name1,4-diethynyl-2,5-diphenylbenzene
PubChem CID11644823
Molecular FormulaC22H14
Molecular Weight278.35 g/mol
Exact Mass278.11
IUPAC Name1,4-diethynyl-2,5-diphenylbenzene
SMILESC#Cc1cc(-c2ccccc2)c(C#C)cc1-c1ccccc1
InChIInChI=1S/C22H14/c1-3-17-15-22(20-13-9-6-10-14-20)18(4-2)16-21(17)19-11-7-5-8-12-19/h1-2,5-16H
InChIKeyXKAYHMNUSXBZIV-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.98
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

2-ethynyl-1,4-diphenylbenzene
CID 173113752
5-ethynyl-6-phenyl-1,3-benzodioxole
CID 172909317
1-ethynyl-5-phenylnaphthalene
CID 162499401
1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene
CID 12022935
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene
CID 173472168
2-ethynyl-1,3,5-triphenylbenzene
CID 173113507
1-ethynyl-3,5-bis(2-phenylphenyl)benzene
CID 156748515
1-ethynyl-4-methyl-2-(4-methylphenyl)benzene
CID 169408159
1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene
CID 12023743
5,8-diethynyl-2,3-diphenylquinoxaline
CID 5237239
1-chloro-3-ethynyl-2-phenylbenzene
CID 175239216

Frequently Asked Questions

What is the IUPAC name of 1,4-diethynyl-2,5-diphenylbenzene?
The IUPAC name of 1,4-diethynyl-2,5-diphenylbenzene (CID 11644823) is 1,4-diethynyl-2,5-diphenylbenzene.
What is the SMILES notation for 1,4-diethynyl-2,5-diphenylbenzene?
The canonical SMILES for 1,4-diethynyl-2,5-diphenylbenzene is C#Cc1cc(-c2ccccc2)c(C#C)cc1-c1ccccc1.
What is the InChIKey of 1,4-diethynyl-2,5-diphenylbenzene?
The InChIKey is XKAYHMNUSXBZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14/c1-3-17-15-22(20-13-9-6-10-14-20)18(4-2)16-21(17)19-11-7-5-8-12-19/h1-2,5-16H.
What are the key properties of 1,4-diethynyl-2,5-diphenylbenzene?
1,4-diethynyl-2,5-diphenylbenzene has a molecular weight of 278.35 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethynyl-2,5-diphenylbenzene is sourced from PubChem (CID 11644823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).