1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene

C48H30 — CID 15640933

IUPAC1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
SMILESC(#Cc1ccc(-c2cc(-c3ccc(C#Cc4ccccc4)cc3)cc(-c3ccc(C#Cc4ccccc4)cc3)c2)cc1)c1ccccc1
InChIInChI=1S/C48H30/c1-4-10-37(11-5-1)16-19-40-22-28-43(29-23-40)46-34-47(44-30-24-41(25-31-44)20-17-38-12-6-2-7-13-38)36-48(35-46)45-32-26-42(27-33-45)21-18-39-14-8-3-9-15-39/h1-15,22-36H
InChIKeyOLHPWSBJPACORD-UHFFFAOYSA-N
MW606.77 g/mol
LogP10.89
Rot. Bonds3

About 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene

1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene (PubChem CID 15640933) has the molecular formula C48H30 and a molecular weight of 606.77 g/mol. Its IUPAC name is 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
PubChem CID15640933
Molecular FormulaC48H30
Molecular Weight606.77 g/mol
Exact Mass606.23
IUPAC Name1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
SMILESC(#Cc1ccc(-c2cc(-c3ccc(C#Cc4ccccc4)cc3)cc(-c3ccc(C#Cc4ccccc4)cc3)c2)cc1)c1ccccc1
InChIInChI=1S/C48H30/c1-4-10-37(11-5-1)16-19-40-22-28-43(29-23-40)46-34-47(44-30-24-41(25-31-44)20-17-38-12-6-2-7-13-38)36-48(35-46)45-32-26-42(27-33-45)21-18-39-14-8-3-9-15-39/h1-15,22-36H
InChIKeyOLHPWSBJPACORD-UHFFFAOYSA-N
XLogP10.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 510.89
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

1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde
CID 53359467
3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol
CID 118967630
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-(2-phenylethynyl)azulene
CID 139039957
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
CID 143505044
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene?
The IUPAC name of 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene (CID 15640933) is 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene.
What is the SMILES notation for 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene?
The canonical SMILES for 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene is C(#Cc1ccc(-c2cc(-c3ccc(C#Cc4ccccc4)cc3)cc(-c3ccc(C#Cc4ccccc4)cc3)c2)cc1)c1ccccc1.
What is the InChIKey of 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene?
The InChIKey is OLHPWSBJPACORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30/c1-4-10-37(11-5-1)16-19-40-22-28-43(29-23-40)46-34-47(44-30-24-41(25-31-44)20-17-38-12-6-2-7-13-38)36-48(35-46)45-32-26-42(27-33-45)21-18-39-14-8-3-9-15-39/h1-15,22-36H.
What are the key properties of 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene?
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene has a molecular weight of 606.77 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene is sourced from PubChem (CID 15640933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).