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

C64H74 — CID 101400552

IUPAC1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
SMILESCCCCCCCCc1ccc(C#Cc2ccc(C#Cc3cc(CCCCC)c(C#Cc4ccc(C#Cc5ccc(CCCCCCCC)cc5)cc4)cc3CCCCC)cc2)cc1
InChIInChI=1S/C64H74/c1-5-9-13-15-17-21-23-53-27-31-55(32-28-53)35-37-57-39-43-59(44-40-57)47-49-63-51-62(26-20-12-8-4)64(52-61(63)25-19-11-7-3)50-48-60-45-41-58(42-46-60)38-36-56-33-29-54(30-34-56)24-22-18-16-14-10-6-2/h27-34,39-46,51-52H,5-26H2,1-4H3
InChIKeyBYSVUYQQGMMOST-UHFFFAOYSA-N
MW843.30 g/mol
LogP16.56
Rot. Bonds22

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

1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene (PubChem CID 101400552) has the molecular formula C64H74 and a molecular weight of 843.30 g/mol. Its IUPAC name is 1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene.

Molecular Properties

Compound Name1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
PubChem CID101400552
Molecular FormulaC64H74
Molecular Weight843.30 g/mol
Exact Mass842.58
IUPAC Name1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
SMILESCCCCCCCCc1ccc(C#Cc2ccc(C#Cc3cc(CCCCC)c(C#Cc4ccc(C#Cc5ccc(CCCCCCCC)cc5)cc4)cc3CCCCC)cc2)cc1
InChIInChI=1S/C64H74/c1-5-9-13-15-17-21-23-53-27-31-55(32-28-53)35-37-57-39-43-59(44-40-57)47-49-63-51-62(26-20-12-8-4)64(52-61(63)25-19-11-7-3)50-48-60-45-41-58(42-46-60)38-36-56-33-29-54(30-34-56)24-22-18-16-14-10-6-2/h27-34,39-46,51-52H,5-26H2,1-4H3
InChIKeyBYSVUYQQGMMOST-UHFFFAOYSA-N
XLogP16.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.30
LogP ≤ 516.56
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-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
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-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene
CID 122209621
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene?
The IUPAC name of 1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene (CID 101400552) is 1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene.
What is the SMILES notation for 1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene?
The canonical SMILES for 1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene is CCCCCCCCc1ccc(C#Cc2ccc(C#Cc3cc(CCCCC)c(C#Cc4ccc(C#Cc5ccc(CCCCCCCC)cc5)cc4)cc3CCCCC)cc2)cc1.
What is the InChIKey of 1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene?
The InChIKey is BYSVUYQQGMMOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74/c1-5-9-13-15-17-21-23-53-27-31-55(32-28-53)35-37-57-39-43-59(44-40-57)47-49-63-51-62(26-20-12-8-4)64(52-61(63)25-19-11-7-3)50-48-60-45-41-58(42-46-60)38-36-56-33-29-54(30-34-56)24-22-18-16-14-10-6-2/h27-34,39-46,51-52H,5-26H2,1-4H3.
What are the key properties of 1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene?
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene has a molecular weight of 843.30 g/mol, XLogP of 16.56, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene is sourced from PubChem (CID 101400552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).