1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene

C50H62O2 — CID 166512403

IUPAC1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
SMILESC#Cc1ccc(C#Cc2cc(OCCCCCCCCCCCC)c(C#Cc3ccc(C#C)cc3)cc2OCCCCCCCCCCCC)cc1
InChIInChI=1S/C50H62O2/c1-5-9-11-13-15-17-19-21-23-25-39-51-49-41-48(38-36-46-33-29-44(8-4)30-34-46)50(52-40-26-24-22-20-18-16-14-12-10-6-2)42-47(49)37-35-45-31-27-43(7-3)28-32-45/h3-4,27-34,41-42H,5-6,9-26,39-40H2,1-2H3
InChIKeySRJAHQNXIYJVJY-UHFFFAOYSA-N
MW695.04 g/mol
LogP13.05
Rot. Bonds24

About 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene

1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene (PubChem CID 166512403) has the molecular formula C50H62O2 and a molecular weight of 695.04 g/mol. Its IUPAC name is 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
PubChem CID166512403
Molecular FormulaC50H62O2
Molecular Weight695.04 g/mol
Exact Mass694.47
IUPAC Name1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
SMILESC#Cc1ccc(C#Cc2cc(OCCCCCCCCCCCC)c(C#Cc3ccc(C#C)cc3)cc2OCCCCCCCCCCCC)cc1
InChIInChI=1S/C50H62O2/c1-5-9-11-13-15-17-19-21-23-25-39-51-49-41-48(38-36-46-33-29-44(8-4)30-34-46)50(52-40-26-24-22-20-18-16-14-12-10-6-2)42-47(49)37-35-45-31-27-43(7-3)28-32-45/h3-4,27-34,41-42H,5-6,9-26,39-40H2,1-2H3
InChIKeySRJAHQNXIYJVJY-UHFFFAOYSA-N
XLogP13.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.04
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
CID 102274732
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318
bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
CID 177439785
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076

Frequently Asked Questions

What is the IUPAC name of 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene?
The IUPAC name of 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene (CID 166512403) is 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene?
The canonical SMILES for 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene is C#Cc1ccc(C#Cc2cc(OCCCCCCCCCCCC)c(C#Cc3ccc(C#C)cc3)cc2OCCCCCCCCCCCC)cc1.
What is the InChIKey of 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene?
The InChIKey is SRJAHQNXIYJVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62O2/c1-5-9-11-13-15-17-19-21-23-25-39-51-49-41-48(38-36-46-33-29-44(8-4)30-34-46)50(52-40-26-24-22-20-18-16-14-12-10-6-2)42-47(49)37-35-45-31-27-43(7-3)28-32-45/h3-4,27-34,41-42H,5-6,9-26,39-40H2,1-2H3.
What are the key properties of 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene?
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene has a molecular weight of 695.04 g/mol, XLogP of 13.05, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene is sourced from PubChem (CID 166512403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).