1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene

C46H60Br2O2 — CID 15320335

IUPAC1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2cc(Br)c(C#Cc3ccc(OCCCCCCCCCCCC)cc3)cc2Br)cc1
InChIInChI=1S/C46H60Br2O2/c1-3-5-7-9-11-13-15-17-19-21-35-49-43-31-25-39(26-32-43)23-29-41-37-46(48)42(38-45(41)47)30-24-40-27-33-44(34-28-40)50-36-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-34,37-38H,3-22,35-36H2,1-2H3
InChIKeyWHZBXBRSNDYLSU-UHFFFAOYSA-N
MW804.79 g/mol
LogP14.61
Rot. Bonds24

About 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene

1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene (PubChem CID 15320335) has the molecular formula C46H60Br2O2 and a molecular weight of 804.79 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
PubChem CID15320335
Molecular FormulaC46H60Br2O2
Molecular Weight804.79 g/mol
Exact Mass802.30
IUPAC Name1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2cc(Br)c(C#Cc3ccc(OCCCCCCCCCCCC)cc3)cc2Br)cc1
InChIInChI=1S/C46H60Br2O2/c1-3-5-7-9-11-13-15-17-19-21-35-49-43-31-25-39(26-32-43)23-29-41-37-46(48)42(38-45(41)47)30-24-40-27-33-44(34-28-40)50-36-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-34,37-38H,3-22,35-36H2,1-2H3
InChIKeyWHZBXBRSNDYLSU-UHFFFAOYSA-N
XLogP14.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.79
LogP ≤ 514.61
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-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
CID 86088309
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-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
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene?
The IUPAC name of 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene (CID 15320335) is 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene is CCCCCCCCCCCCOc1ccc(C#Cc2cc(Br)c(C#Cc3ccc(OCCCCCCCCCCCC)cc3)cc2Br)cc1.
What is the InChIKey of 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene?
The InChIKey is WHZBXBRSNDYLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60Br2O2/c1-3-5-7-9-11-13-15-17-19-21-35-49-43-31-25-39(26-32-43)23-29-41-37-46(48)42(38-45(41)47)30-24-40-27-33-44(34-28-40)50-36-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-34,37-38H,3-22,35-36H2,1-2H3.
What are the key properties of 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene?
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene has a molecular weight of 804.79 g/mol, XLogP of 14.61, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 15320335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).