1,3,5-tris(4-ethynylphenyl)benzene

C30H18 — CID 13244693

IUPAC1,3,5-tris(4-ethynylphenyl)benzene
SMILESC#Cc1ccc(-c2cc(-c3ccc(C#C)cc3)cc(-c3ccc(C#C)cc3)c2)cc1
InChIInChI=1S/C30H18/c1-4-22-7-13-25(14-8-22)28-19-29(26-15-9-23(5-2)10-16-26)21-30(20-28)27-17-11-24(6-3)12-18-27/h1-3,7-21H
InChIKeyXJIJQOFZIULKCI-UHFFFAOYSA-N
MW378.47 g/mol
LogP6.63
Rot. Bonds3

About 1,3,5-tris(4-ethynylphenyl)benzene

1,3,5-tris(4-ethynylphenyl)benzene (PubChem CID 13244693) has the molecular formula C30H18 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1,3,5-tris(4-ethynylphenyl)benzene.

Molecular Properties

Compound Name1,3,5-tris(4-ethynylphenyl)benzene
PubChem CID13244693
Molecular FormulaC30H18
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name1,3,5-tris(4-ethynylphenyl)benzene
SMILESC#Cc1ccc(-c2cc(-c3ccc(C#C)cc3)cc(-c3ccc(C#C)cc3)c2)cc1
InChIInChI=1S/C30H18/c1-4-22-7-13-25(14-8-22)28-19-29(26-15-9-23(5-2)10-16-26)21-30(20-28)27-17-11-24(6-3)12-18-27/h1-3,7-21H
InChIKeyXJIJQOFZIULKCI-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-ethynylphenyl)benzene?
The IUPAC name of 1,3,5-tris(4-ethynylphenyl)benzene (CID 13244693) is 1,3,5-tris(4-ethynylphenyl)benzene.
What is the SMILES notation for 1,3,5-tris(4-ethynylphenyl)benzene?
The canonical SMILES for 1,3,5-tris(4-ethynylphenyl)benzene is C#Cc1ccc(-c2cc(-c3ccc(C#C)cc3)cc(-c3ccc(C#C)cc3)c2)cc1.
What is the InChIKey of 1,3,5-tris(4-ethynylphenyl)benzene?
The InChIKey is XJIJQOFZIULKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18/c1-4-22-7-13-25(14-8-22)28-19-29(26-15-9-23(5-2)10-16-26)21-30(20-28)27-17-11-24(6-3)12-18-27/h1-3,7-21H.
What are the key properties of 1,3,5-tris(4-ethynylphenyl)benzene?
1,3,5-tris(4-ethynylphenyl)benzene has a molecular weight of 378.47 g/mol, XLogP of 6.63, 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-ethynylphenyl)benzene is sourced from PubChem (CID 13244693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).