9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene

C76H66 — CID 102359102

IUPAC9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
SMILESCCCCCCCCc1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C#Cc5c6ccccc6c(C#Cc6ccc(CCCCCCCC)cc6)c6ccccc56)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C76H66/c1-3-5-7-9-11-13-23-57-33-37-59(38-34-57)45-53-73-65-25-15-19-29-69(65)75(70-30-20-16-26-66(70)73)55-47-61-41-49-63(50-42-61)64-51-43-62(44-52-64)48-56-76-71-31-21-17-27-67(71)74(68-28-18-22-32-72(68)76)54-46-60-39-35-58(36-40-60)24-14-12-10-8-6-4-2/h15-22,25-44,49-52H,3-14,23-24H2,1-2H3
InChIKeyAAONBMMVDMXEML-UHFFFAOYSA-N
MW979.36 g/mol
LogP19.37
Rot. Bonds15

About 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene

9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene (PubChem CID 102359102) has the molecular formula C76H66 and a molecular weight of 979.36 g/mol. Its IUPAC name is 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene.

Molecular Properties

Compound Name9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
PubChem CID102359102
Molecular FormulaC76H66
Molecular Weight979.36 g/mol
Exact Mass978.52
IUPAC Name9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
SMILESCCCCCCCCc1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C#Cc5c6ccccc6c(C#Cc6ccc(CCCCCCCC)cc6)c6ccccc56)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C76H66/c1-3-5-7-9-11-13-23-57-33-37-59(38-34-57)45-53-73-65-25-15-19-29-69(65)75(70-30-20-16-26-66(70)73)55-47-61-41-49-63(50-42-61)64-51-43-62(44-52-64)48-56-76-71-31-21-17-27-67(71)74(68-28-18-22-32-72(68)76)54-46-60-39-35-58(36-40-60)24-14-12-10-8-6-4-2/h15-22,25-44,49-52H,3-14,23-24H2,1-2H3
InChIKeyAAONBMMVDMXEML-UHFFFAOYSA-N
XLogP19.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.36
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene with MolForge

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Related Compounds

1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-pentadecyl-4-phenylbenzene
CID 57166115
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene?
The IUPAC name of 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene (CID 102359102) is 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene.
What is the SMILES notation for 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene?
The canonical SMILES for 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene is CCCCCCCCc1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C#Cc5c6ccccc6c(C#Cc6ccc(CCCCCCCC)cc6)c6ccccc56)cc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene?
The InChIKey is AAONBMMVDMXEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66/c1-3-5-7-9-11-13-23-57-33-37-59(38-34-57)45-53-73-65-25-15-19-29-69(65)75(70-30-20-16-26-66(70)73)55-47-61-41-49-63(50-42-61)64-51-43-62(44-52-64)48-56-76-71-31-21-17-27-67(71)74(68-28-18-22-32-72(68)76)54-46-60-39-35-58(36-40-60)24-14-12-10-8-6-4-2/h15-22,25-44,49-52H,3-14,23-24H2,1-2H3.
What are the key properties of 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene?
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene has a molecular weight of 979.36 g/mol, XLogP of 19.37, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene is sourced from PubChem (CID 102359102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).