1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene

C80H114O4 — CID 102053769

IUPAC1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c(C#Cc2ccc3ccc4c(C#Cc5cc(OCCCCCCCCCCCC)ccc5OCCCCCCCCCCCC)ccc5ccc2c3c54)c1
InChIInChI=1S/C80H114O4/c1-5-9-13-17-21-25-29-33-37-41-61-81-73-55-59-77(83-63-43-39-35-31-27-23-19-15-11-7-3)71(65-73)51-47-67-45-49-69-54-58-76-68(46-50-70-53-57-75(67)79(69)80(70)76)48-52-72-66-74(82-62-42-38-34-30-26-22-18-14-10-6-2)56-60-78(72)84-64-44-40-36-32-28-24-20-16-12-8-4/h45-46,49-50,53-60,65-66H,5-44,61-64H2,1-4H3
InChIKeyQQBZOBGPJRHUCR-UHFFFAOYSA-N
MW1139.79 g/mol
LogP24.58
Rot. Bonds48

About 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene

1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene (PubChem CID 102053769) has the molecular formula C80H114O4 and a molecular weight of 1139.79 g/mol. Its IUPAC name is 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene.

Molecular Properties

Compound Name1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene
PubChem CID102053769
Molecular FormulaC80H114O4
Molecular Weight1139.79 g/mol
Exact Mass1138.87
IUPAC Name1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c(C#Cc2ccc3ccc4c(C#Cc5cc(OCCCCCCCCCCCC)ccc5OCCCCCCCCCCCC)ccc5ccc2c3c54)c1
InChIInChI=1S/C80H114O4/c1-5-9-13-17-21-25-29-33-37-41-61-81-73-55-59-77(83-63-43-39-35-31-27-23-19-15-11-7-3)71(65-73)51-47-67-45-49-69-54-58-76-68(46-50-70-53-57-75(67)79(69)80(70)76)48-52-72-66-74(82-62-42-38-34-30-26-22-18-14-10-6-2)56-60-78(72)84-64-44-40-36-32-28-24-20-16-12-8-4/h45-46,49-50,53-60,65-66H,5-44,61-64H2,1-4H3
InChIKeyQQBZOBGPJRHUCR-UHFFFAOYSA-N
XLogP24.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.79
LogP ≤ 524.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene
CID 102251727
1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene
CID 11828930
1-dodecoxycoronene
CID 137441070
1-fluoro-2-heptoxy-7-octoxyphenanthrene
CID 21267320
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene
CID 102237958
4-octoxy-2-propoxyaniline
CID 63676334
3-butoxy-8-hexoxybenzo[f]quinoline
CID 21267338
3-heptoxy-8-hexoxybenzo[f]quinoline
CID 21267303
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1,6-dipentoxynaphthalene
CID 22144299
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263

Frequently Asked Questions

What is the IUPAC name of 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene?
The IUPAC name of 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene (CID 102053769) is 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene.
What is the SMILES notation for 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene?
The canonical SMILES for 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene is CCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c(C#Cc2ccc3ccc4c(C#Cc5cc(OCCCCCCCCCCCC)ccc5OCCCCCCCCCCCC)ccc5ccc2c3c54)c1.
What is the InChIKey of 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene?
The InChIKey is QQBZOBGPJRHUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H114O4/c1-5-9-13-17-21-25-29-33-37-41-61-81-73-55-59-77(83-63-43-39-35-31-27-23-19-15-11-7-3)71(65-73)51-47-67-45-49-69-54-58-76-68(46-50-70-53-57-75(67)79(69)80(70)76)48-52-72-66-74(82-62-42-38-34-30-26-22-18-14-10-6-2)56-60-78(72)84-64-44-40-36-32-28-24-20-16-12-8-4/h45-46,49-50,53-60,65-66H,5-44,61-64H2,1-4H3.
What are the key properties of 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene?
1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene has a molecular weight of 1139.79 g/mol, XLogP of 24.58, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene is sourced from PubChem (CID 102053769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).