2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane

C39H42O2 — CID 11353257

IUPAC2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane
SMILESCCCC#Cc1cc(C#CCCC)cc(C#Cc2cc(C#CC(C)(C)C)c(C3OCCO3)cc2C#CC(C)(C)C)c1
InChIInChI=1S/C39H42O2/c1-9-11-13-15-30-25-31(16-14-12-10-2)27-32(26-30)17-18-33-28-35(20-22-39(6,7)8)36(37-40-23-24-41-37)29-34(33)19-21-38(3,4)5/h25-29,37H,9-12,23-24H2,1-8H3
InChIKeyLEXBNEYPTZBYBE-UHFFFAOYSA-N
MW542.76 g/mol
LogP8.23
Rot. Bonds3

About 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane

2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane (PubChem CID 11353257) has the molecular formula C39H42O2 and a molecular weight of 542.76 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane
PubChem CID11353257
Molecular FormulaC39H42O2
Molecular Weight542.76 g/mol
Exact Mass542.32
IUPAC Name2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane
SMILESCCCC#Cc1cc(C#CCCC)cc(C#Cc2cc(C#CC(C)(C)C)c(C3OCCO3)cc2C#CC(C)(C)C)c1
InChIInChI=1S/C39H42O2/c1-9-11-13-15-30-25-31(16-14-12-10-2)27-32(26-30)17-18-33-28-35(20-22-39(6,7)8)36(37-40-23-24-41-37)29-34(33)19-21-38(3,4)5/h25-29,37H,9-12,23-24H2,1-8H3
InChIKeyLEXBNEYPTZBYBE-UHFFFAOYSA-N
XLogP8.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane (CID 11353257) is 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane is CCCC#Cc1cc(C#CCCC)cc(C#Cc2cc(C#CC(C)(C)C)c(C3OCCO3)cc2C#CC(C)(C)C)c1.
What is the InChIKey of 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane?
The InChIKey is LEXBNEYPTZBYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O2/c1-9-11-13-15-30-25-31(16-14-12-10-2)27-32(26-30)17-18-33-28-35(20-22-39(6,7)8)36(37-40-23-24-41-37)29-34(33)19-21-38(3,4)5/h25-29,37H,9-12,23-24H2,1-8H3.
What are the key properties of 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane?
2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane has a molecular weight of 542.76 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane is sourced from PubChem (CID 11353257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).