1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene

C66H78 — CID 101365692

IUPAC1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
SMILESCCCCCCCCc1ccc(C#Cc2cc(CC)c(C#Cc3cc(CC)c(C#Cc4cc(CC)c(C#Cc5ccc(CCCCCCCC)cc5)cc4CC)cc3CC)cc2CC)cc1
InChIInChI=1S/C66H78/c1-9-17-19-21-23-25-27-51-29-33-53(34-30-51)37-39-61-45-57(13-5)63(47-55(61)11-3)41-43-65-49-60(16-8)66(50-59(65)15-7)44-42-64-48-56(12-4)62(46-58(64)14-6)40-38-54-35-31-52(32-36-54)28-26-24-22-20-18-10-2/h29-36,45-50H,9-28H2,1-8H3
InChIKeyZLEAODQSQRWFLX-UHFFFAOYSA-N
MW871.35 g/mol
LogP16.47
Rot. Bonds20

About 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene

1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene (PubChem CID 101365692) has the molecular formula C66H78 and a molecular weight of 871.35 g/mol. Its IUPAC name is 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene.

Molecular Properties

Compound Name1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
PubChem CID101365692
Molecular FormulaC66H78
Molecular Weight871.35 g/mol
Exact Mass870.61
IUPAC Name1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
SMILESCCCCCCCCc1ccc(C#Cc2cc(CC)c(C#Cc3cc(CC)c(C#Cc4cc(CC)c(C#Cc5ccc(CCCCCCCC)cc5)cc4CC)cc3CC)cc2CC)cc1
InChIInChI=1S/C66H78/c1-9-17-19-21-23-25-27-51-29-33-53(34-30-51)37-39-61-45-57(13-5)63(47-55(61)11-3)41-43-65-49-60(16-8)66(50-59(65)15-7)44-42-64-48-56(12-4)62(46-58(64)14-6)40-38-54-35-31-52(32-36-54)28-26-24-22-20-18-10-2/h29-36,45-50H,9-28H2,1-8H3
InChIKeyZLEAODQSQRWFLX-UHFFFAOYSA-N
XLogP16.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.35
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
CID 101477743
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene?
The IUPAC name of 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene (CID 101365692) is 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene.
What is the SMILES notation for 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene?
The canonical SMILES for 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene is CCCCCCCCc1ccc(C#Cc2cc(CC)c(C#Cc3cc(CC)c(C#Cc4cc(CC)c(C#Cc5ccc(CCCCCCCC)cc5)cc4CC)cc3CC)cc2CC)cc1.
What is the InChIKey of 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene?
The InChIKey is ZLEAODQSQRWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78/c1-9-17-19-21-23-25-27-51-29-33-53(34-30-51)37-39-61-45-57(13-5)63(47-55(61)11-3)41-43-65-49-60(16-8)66(50-59(65)15-7)44-42-64-48-56(12-4)62(46-58(64)14-6)40-38-54-35-31-52(32-36-54)28-26-24-22-20-18-10-2/h29-36,45-50H,9-28H2,1-8H3.
What are the key properties of 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene?
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene has a molecular weight of 871.35 g/mol, XLogP of 16.47, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene is sourced from PubChem (CID 101365692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).