1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene

C54H66O8 — CID 11828930

IUPAC1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene
SMILESCCCOc1ccc(OCCC)c(C#Cc2cc(OCCC)c(C#Cc3cc(OCCC)c(C#Cc4cc(OCCC)ccc4OCCC)cc3OCCC)cc2OCCC)c1
InChIInChI=1S/C54H66O8/c1-9-27-55-47-23-25-49(57-29-11-3)41(35-47)17-19-43-37-53(61-33-15-7)45(39-51(43)59-31-13-5)21-22-46-40-52(60-32-14-6)44(38-54(46)62-34-16-8)20-18-42-36-48(56-28-10-2)24-26-50(42)58-30-12-4/h23-26,35-40H,9-16,27-34H2,1-8H3
InChIKeyCIYUQBDUPYMMOV-UHFFFAOYSA-N
MW843.11 g/mol
LogP12.20
Rot. Bonds24

About 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene

1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene (PubChem CID 11828930) has the molecular formula C54H66O8 and a molecular weight of 843.11 g/mol. Its IUPAC name is 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene.

Molecular Properties

Compound Name1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene
PubChem CID11828930
Molecular FormulaC54H66O8
Molecular Weight843.11 g/mol
Exact Mass842.48
IUPAC Name1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene
SMILESCCCOc1ccc(OCCC)c(C#Cc2cc(OCCC)c(C#Cc3cc(OCCC)c(C#Cc4cc(OCCC)ccc4OCCC)cc3OCCC)cc2OCCC)c1
InChIInChI=1S/C54H66O8/c1-9-27-55-47-23-25-49(57-29-11-3)41(35-47)17-19-43-37-53(61-33-15-7)45(39-51(43)59-31-13-5)21-22-46-40-52(60-32-14-6)44(38-54(46)62-34-16-8)20-18-42-36-48(56-28-10-2)24-26-50(42)58-30-12-4/h23-26,35-40H,9-16,27-34H2,1-8H3
InChIKeyCIYUQBDUPYMMOV-UHFFFAOYSA-N
XLogP12.20
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.11
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene with MolForge

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Related Compounds

1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene
CID 102053769
2-[2,5-dipropoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 11132838
1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene
CID 102237958
5-dioxidoboranyloxy-2-propoxybenzonitrile
CID 86756813
N-ethyl-2,5-dipropoxyaniline
CID 82267866
2-chloro-1-ethyl-4-propoxybenzene
CID 21064447
4-octoxy-2-propoxyaniline
CID 63676334
2-ethoxy-4-propoxyaniline
CID 63677806
1,2-dimethyl-4-propoxybenzene
CID 23549082
2-methoxy-5-propoxybenzoic acid
CID 82265622
4-(3-methoxypropoxy)-2-propoxyaniline
CID 63676543
4-[3-(dimethylamino)propoxy]-2-propoxyaniline
CID 63678219

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene?
The IUPAC name of 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene (CID 11828930) is 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene.
What is the SMILES notation for 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene?
The canonical SMILES for 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene is CCCOc1ccc(OCCC)c(C#Cc2cc(OCCC)c(C#Cc3cc(OCCC)c(C#Cc4cc(OCCC)ccc4OCCC)cc3OCCC)cc2OCCC)c1.
What is the InChIKey of 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene?
The InChIKey is CIYUQBDUPYMMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66O8/c1-9-27-55-47-23-25-49(57-29-11-3)41(35-47)17-19-43-37-53(61-33-15-7)45(39-51(43)59-31-13-5)21-22-46-40-52(60-32-14-6)44(38-54(46)62-34-16-8)20-18-42-36-48(56-28-10-2)24-26-50(42)58-30-12-4/h23-26,35-40H,9-16,27-34H2,1-8H3.
What are the key properties of 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene?
1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene has a molecular weight of 843.11 g/mol, XLogP of 12.20, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene is sourced from PubChem (CID 11828930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).