1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene

C40H56Br2O2 — CID 102274732

IUPAC1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
SMILESC#Cc1cc(OCCCCCCCCCCCC)c(C#Cc2cc(Br)cc(Br)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C40H56Br2O2/c1-4-7-9-11-13-15-17-19-21-23-27-43-39-32-36(26-25-34-29-37(41)33-38(42)30-34)40(31-35(39)6-3)44-28-24-22-20-18-16-14-12-10-8-5-2/h3,29-33H,4-5,7-24,27-28H2,1-2H3
InChIKeyXYRYHAFGADEMLK-UHFFFAOYSA-N
MW728.69 g/mol
LogP13.19
Rot. Bonds24

About 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene

1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene (PubChem CID 102274732) has the molecular formula C40H56Br2O2 and a molecular weight of 728.69 g/mol. Its IUPAC name is 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene.

Molecular Properties

Compound Name1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
PubChem CID102274732
Molecular FormulaC40H56Br2O2
Molecular Weight728.69 g/mol
Exact Mass726.26
IUPAC Name1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
SMILESC#Cc1cc(OCCCCCCCCCCCC)c(C#Cc2cc(Br)cc(Br)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C40H56Br2O2/c1-4-7-9-11-13-15-17-19-21-23-27-43-39-32-36(26-25-34-29-37(41)33-38(42)30-34)40(31-35(39)6-3)44-28-24-22-20-18-16-14-12-10-8-5-2/h3,29-33H,4-5,7-24,27-28H2,1-2H3
InChIKeyXYRYHAFGADEMLK-UHFFFAOYSA-N
XLogP13.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.69
LogP ≤ 513.19
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

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
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
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
4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318
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
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol
CID 142684444
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
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
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene?
The IUPAC name of 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene (CID 102274732) is 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene.
What is the SMILES notation for 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene?
The canonical SMILES for 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene is C#Cc1cc(OCCCCCCCCCCCC)c(C#Cc2cc(Br)cc(Br)c2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene?
The InChIKey is XYRYHAFGADEMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56Br2O2/c1-4-7-9-11-13-15-17-19-21-23-27-43-39-32-36(26-25-34-29-37(41)33-38(42)30-34)40(31-35(39)6-3)44-28-24-22-20-18-16-14-12-10-8-5-2/h3,29-33H,4-5,7-24,27-28H2,1-2H3.
What are the key properties of 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene?
1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene has a molecular weight of 728.69 g/mol, XLogP of 13.19, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene is sourced from PubChem (CID 102274732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).