1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene

C28H26 — CID 135021566

IUPAC1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene
SMILESCC(C)c1ccccc1C#Cc1ccc(C#Cc2ccccc2C(C)C)cc1
InChIInChI=1S/C28H26/c1-21(2)27-11-7-5-9-25(27)19-17-23-13-15-24(16-14-23)18-20-26-10-6-8-12-28(26)22(3)4/h5-16,21-22H,1-4H3
InChIKeyVMEIBOMQKMALFU-UHFFFAOYSA-N
MW362.52 g/mol
LogP6.73
Rot. Bonds2

About 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene

1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene (PubChem CID 135021566) has the molecular formula C28H26 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene
PubChem CID135021566
Molecular FormulaC28H26
Molecular Weight362.52 g/mol
Exact Mass362.20
IUPAC Name1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene
SMILESCC(C)c1ccccc1C#Cc1ccc(C#Cc2ccccc2C(C)C)cc1
InChIInChI=1S/C28H26/c1-21(2)27-11-7-5-9-25(27)19-17-23-13-15-24(16-14-23)18-20-26-10-6-8-12-28(26)22(3)4/h5-16,21-22H,1-4H3
InChIKeyVMEIBOMQKMALFU-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 56.73
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 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene?
The IUPAC name of 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene (CID 135021566) is 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene?
The canonical SMILES for 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene is CC(C)c1ccccc1C#Cc1ccc(C#Cc2ccccc2C(C)C)cc1.
What is the InChIKey of 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene?
The InChIKey is VMEIBOMQKMALFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26/c1-21(2)27-11-7-5-9-25(27)19-17-23-13-15-24(16-14-23)18-20-26-10-6-8-12-28(26)22(3)4/h5-16,21-22H,1-4H3.
What are the key properties of 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene?
1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene has a molecular weight of 362.52 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene is sourced from PubChem (CID 135021566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).