1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene

C90H122O4 — CID 10996874

IUPAC1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(C#CC(C#Cc2ccc(OCCCCCCCCCCCC)cc2)=Cc2ccc(C=C(C#Cc3ccc(OCCCCCCCCCCCC)cc3)C#Cc3ccc(OCCCCCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C90H122O4/c1-5-9-13-17-21-25-29-33-37-41-73-91-87-65-57-79(58-66-87)45-49-83(50-46-80-59-67-88(68-60-80)92-74-42-38-34-30-26-22-18-14-10-6-2)77-85-53-55-86(56-54-85)78-84(51-47-81-61-69-89(70-62-81)93-75-43-39-35-31-27-23-19-15-11-7-3)52-48-82-63-71-90(72-64-82)94-76-44-40-36-32-28-24-20-16-12-8-4/h53-72,77-78H,5-44,73-76H2,1-4H3
InChIKeyPGPYXCNZTRDWSJ-UHFFFAOYSA-N
MW1267.96 g/mol
LogP25.86
Rot. Bonds50

About 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene

1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene (PubChem CID 10996874) has the molecular formula C90H122O4 and a molecular weight of 1267.96 g/mol. Its IUPAC name is 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene.

Molecular Properties

Compound Name1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
PubChem CID10996874
Molecular FormulaC90H122O4
Molecular Weight1267.96 g/mol
Exact Mass1266.93
IUPAC Name1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(C#CC(C#Cc2ccc(OCCCCCCCCCCCC)cc2)=Cc2ccc(C=C(C#Cc3ccc(OCCCCCCCCCCCC)cc3)C#Cc3ccc(OCCCCCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C90H122O4/c1-5-9-13-17-21-25-29-33-37-41-73-91-87-65-57-79(58-66-87)45-49-83(50-46-80-59-67-88(68-60-80)92-74-42-38-34-30-26-22-18-14-10-6-2)77-85-53-55-86(56-54-85)78-84(51-47-81-61-69-89(70-62-81)93-75-43-39-35-31-27-23-19-15-11-7-3)52-48-82-63-71-90(72-64-82)94-76-44-40-36-32-28-24-20-16-12-8-4/h53-72,77-78H,5-44,73-76H2,1-4H3
InChIKeyPGPYXCNZTRDWSJ-UHFFFAOYSA-N
XLogP25.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.96
LogP ≤ 525.86
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

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1,4-dipentoxybenzene
CID 18314717
2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
CID 132839501
2-methyl-3-(4-pentoxyphenyl)prop-2-en-1-amine
CID 79324202

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene?
The IUPAC name of 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene (CID 10996874) is 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene.
What is the SMILES notation for 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene?
The canonical SMILES for 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene is CCCCCCCCCCCCOc1ccc(C#CC(C#Cc2ccc(OCCCCCCCCCCCC)cc2)=Cc2ccc(C=C(C#Cc3ccc(OCCCCCCCCCCCC)cc3)C#Cc3ccc(OCCCCCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene?
The InChIKey is PGPYXCNZTRDWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H122O4/c1-5-9-13-17-21-25-29-33-37-41-73-91-87-65-57-79(58-66-87)45-49-83(50-46-80-59-67-88(68-60-80)92-74-42-38-34-30-26-22-18-14-10-6-2)77-85-53-55-86(56-54-85)78-84(51-47-81-61-69-89(70-62-81)93-75-43-39-35-31-27-23-19-15-11-7-3)52-48-82-63-71-90(72-64-82)94-76-44-40-36-32-28-24-20-16-12-8-4/h53-72,77-78H,5-44,73-76H2,1-4H3.
What are the key properties of 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene?
1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene has a molecular weight of 1267.96 g/mol, XLogP of 25.86, 50 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene is sourced from PubChem (CID 10996874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).