1,4-bis[4-(2-phenylethynyl)phenyl]benzene

C34H22 — CID 3111099

IUPAC1,4-bis[4-(2-phenylethynyl)phenyl]benzene
SMILESC(#Cc1ccc(-c2ccc(-c3ccc(C#Cc4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H22/c1-3-7-27(8-4-1)11-13-29-15-19-31(20-16-29)33-23-25-34(26-24-33)32-21-17-30(18-22-32)14-12-28-9-5-2-6-10-28/h1-10,15-26H
InChIKeyQFZWGRIXDAIAQF-UHFFFAOYSA-N
MW430.55 g/mol
LogP7.82
Rot. Bonds2

About 1,4-bis[4-(2-phenylethynyl)phenyl]benzene

1,4-bis[4-(2-phenylethynyl)phenyl]benzene (PubChem CID 3111099) has the molecular formula C34H22 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1,4-bis[4-(2-phenylethynyl)phenyl]benzene.

Molecular Properties

Compound Name1,4-bis[4-(2-phenylethynyl)phenyl]benzene
PubChem CID3111099
Molecular FormulaC34H22
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name1,4-bis[4-(2-phenylethynyl)phenyl]benzene
SMILESC(#Cc1ccc(-c2ccc(-c3ccc(C#Cc4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H22/c1-3-7-27(8-4-1)11-13-29-15-19-31(20-16-29)33-23-25-34(26-24-33)32-21-17-30(18-22-32)14-12-28-9-5-2-6-10-28/h1-10,15-26H
InChIKeyQFZWGRIXDAIAQF-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 57.82
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

1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
2-(2-phenylethynyl)azulene
CID 139039957

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(2-phenylethynyl)phenyl]benzene?
The IUPAC name of 1,4-bis[4-(2-phenylethynyl)phenyl]benzene (CID 3111099) is 1,4-bis[4-(2-phenylethynyl)phenyl]benzene.
What is the SMILES notation for 1,4-bis[4-(2-phenylethynyl)phenyl]benzene?
The canonical SMILES for 1,4-bis[4-(2-phenylethynyl)phenyl]benzene is C(#Cc1ccc(-c2ccc(-c3ccc(C#Cc4ccccc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1,4-bis[4-(2-phenylethynyl)phenyl]benzene?
The InChIKey is QFZWGRIXDAIAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22/c1-3-7-27(8-4-1)11-13-29-15-19-31(20-16-29)33-23-25-34(26-24-33)32-21-17-30(18-22-32)14-12-28-9-5-2-6-10-28/h1-10,15-26H.
What are the key properties of 1,4-bis[4-(2-phenylethynyl)phenyl]benzene?
1,4-bis[4-(2-phenylethynyl)phenyl]benzene has a molecular weight of 430.55 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(2-phenylethynyl)phenyl]benzene is sourced from PubChem (CID 3111099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).