1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene

C54H65BrO3 — CID 86088309

IUPAC1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCOc1ccc(C#Cc2cc(C#Cc3ccc(OCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCC)cc3)cc2Br)cc1
InChIInChI=1S/C54H65BrO3/c1-4-7-10-13-16-19-40-56-51-34-25-45(26-35-51)22-31-48-43-50(33-24-47-29-38-53(39-30-47)58-42-21-18-15-12-9-6-3)54(55)44-49(48)32-23-46-27-36-52(37-28-46)57-41-20-17-14-11-8-5-2/h25-30,34-39,43-44H,4-21,40-42H2,1-3H3
InChIKeyDCLOIAAXLIYSGA-UHFFFAOYSA-N
MW842.02 g/mol
LogP14.87
Rot. Bonds24

About 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene

1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene (PubChem CID 86088309) has the molecular formula C54H65BrO3 and a molecular weight of 842.02 g/mol. Its IUPAC name is 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
PubChem CID86088309
Molecular FormulaC54H65BrO3
Molecular Weight842.02 g/mol
Exact Mass840.41
IUPAC Name1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCOc1ccc(C#Cc2cc(C#Cc3ccc(OCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCC)cc3)cc2Br)cc1
InChIInChI=1S/C54H65BrO3/c1-4-7-10-13-16-19-40-56-51-34-25-45(26-35-51)22-31-48-43-50(33-24-47-29-38-53(39-30-47)58-42-21-18-15-12-9-6-3)54(55)44-49(48)32-23-46-27-36-52(37-28-46)57-41-20-17-14-11-8-5-2/h25-30,34-39,43-44H,4-21,40-42H2,1-3H3
InChIKeyDCLOIAAXLIYSGA-UHFFFAOYSA-N
XLogP14.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.02
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene (CID 86088309) is 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene is CCCCCCCCOc1ccc(C#Cc2cc(C#Cc3ccc(OCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCC)cc3)cc2Br)cc1.
What is the InChIKey of 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene?
The InChIKey is DCLOIAAXLIYSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65BrO3/c1-4-7-10-13-16-19-40-56-51-34-25-45(26-35-51)22-31-48-43-50(33-24-47-29-38-53(39-30-47)58-42-21-18-15-12-9-6-3)54(55)44-49(48)32-23-46-27-36-52(37-28-46)57-41-20-17-14-11-8-5-2/h25-30,34-39,43-44H,4-21,40-42H2,1-3H3.
What are the key properties of 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene?
1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene has a molecular weight of 842.02 g/mol, XLogP of 14.87, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 86088309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).