1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene

C64H106O4 — CID 102237958

IUPAC1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene
SMILESC#Cc1cc(OCCCCCCCCCCCCCCCC)c(C#Cc2cc(OCC(CC)CCCC)ccc2OCC(CC)CCCC)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H106O4/c1-8-15-19-21-23-25-27-29-31-33-35-37-39-41-49-65-63-53-60(64(52-58(63)14-7)66-50-42-40-38-36-34-32-30-28-26-24-22-20-16-9-2)46-45-59-51-61(67-54-56(12-5)43-17-10-3)47-48-62(59)68-55-57(13-6)44-18-11-4/h7,47-48,51-53,56-57H,8-13,15-44,49-50,54-55H2,1-6H3
InChIKeyZUJFNRJJNBNEBR-UHFFFAOYSA-N
MW939.55 g/mol
LogP19.98
Rot. Bonds46

About 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene

1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene (PubChem CID 102237958) has the molecular formula C64H106O4 and a molecular weight of 939.55 g/mol. Its IUPAC name is 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene.

Molecular Properties

Compound Name1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene
PubChem CID102237958
Molecular FormulaC64H106O4
Molecular Weight939.55 g/mol
Exact Mass938.81
IUPAC Name1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene
SMILESC#Cc1cc(OCCCCCCCCCCCCCCCC)c(C#Cc2cc(OCC(CC)CCCC)ccc2OCC(CC)CCCC)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H106O4/c1-8-15-19-21-23-25-27-29-31-33-35-37-39-41-49-65-63-53-60(64(52-58(63)14-7)66-50-42-40-38-36-34-32-30-28-26-24-22-20-16-9-2)46-45-59-51-61(67-54-56(12-5)43-17-10-3)47-48-62(59)68-55-57(13-6)44-18-11-4/h7,47-48,51-53,56-57H,8-13,15-44,49-50,54-55H2,1-6H3
InChIKeyZUJFNRJJNBNEBR-UHFFFAOYSA-N
XLogP19.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.55
LogP ≤ 519.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene
CID 173221202
2-(2-ethylhexoxy)-6-ethynylnaphthalene
CID 102147077
1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene
CID 11828930
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
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
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
1,6-bis[2-(2,5-didodecoxyphenyl)ethynyl]pyrene
CID 102053769
1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
CID 102274732
4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene
CID 172516299
1-[(2R)-2-ethylhexoxy]-4-ethynyl-2-methoxybenzene
CID 175893190
3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 63418926

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene?
The IUPAC name of 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene (CID 102237958) is 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene.
What is the SMILES notation for 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene?
The canonical SMILES for 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene is C#Cc1cc(OCCCCCCCCCCCCCCCC)c(C#Cc2cc(OCC(CC)CCCC)ccc2OCC(CC)CCCC)cc1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene?
The InChIKey is ZUJFNRJJNBNEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H106O4/c1-8-15-19-21-23-25-27-29-31-33-35-37-39-41-49-65-63-53-60(64(52-58(63)14-7)66-50-42-40-38-36-34-32-30-28-26-24-22-20-16-9-2)46-45-59-51-61(67-54-56(12-5)43-17-10-3)47-48-62(59)68-55-57(13-6)44-18-11-4/h7,47-48,51-53,56-57H,8-13,15-44,49-50,54-55H2,1-6H3.
What are the key properties of 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene?
1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene has a molecular weight of 939.55 g/mol, XLogP of 19.98, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene is sourced from PubChem (CID 102237958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).