5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene

C86H94 — CID 140759353

IUPAC5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene
SMILESCCCCCCc1cc(C)c(C#Cc2c3ccccc3c(C#Cc3c(C)cc(CCCCCC)cc3C)c3cc4c(C#Cc5c(C)cc(CCCCCC)cc5C)c5ccccc5c(C#Cc5c(C)cc(CCCCCC)cc5C)c4cc23)c(C)c1
InChIInChI=1S/C86H94/c1-13-17-21-25-33-67-49-59(5)71(60(6)50-67)41-45-79-75-37-29-30-38-76(75)80(46-42-72-61(7)51-68(52-62(72)8)34-26-22-18-14-2)84-58-86-82(48-44-74-65(11)55-70(56-66(74)12)36-28-24-20-16-4)78-40-32-31-39-77(78)81(85(86)57-83(79)84)47-43-73-63(9)53-69(54-64(73)10)35-27-23-19-15-3/h29-32,37-40,49-58H,13-28,33-36H2,1-12H3
InChIKeyYESBPBLSFMXSLU-UHFFFAOYSA-N
MW1127.70 g/mol
LogP22.86
Rot. Bonds20

About 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene

5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene (PubChem CID 140759353) has the molecular formula C86H94 and a molecular weight of 1127.70 g/mol. Its IUPAC name is 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene.

Molecular Properties

Compound Name5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene
PubChem CID140759353
Molecular FormulaC86H94
Molecular Weight1127.70 g/mol
Exact Mass1126.74
IUPAC Name5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene
SMILESCCCCCCc1cc(C)c(C#Cc2c3ccccc3c(C#Cc3c(C)cc(CCCCCC)cc3C)c3cc4c(C#Cc5c(C)cc(CCCCCC)cc5C)c5ccccc5c(C#Cc5c(C)cc(CCCCCC)cc5C)c4cc23)c(C)c1
InChIInChI=1S/C86H94/c1-13-17-21-25-33-67-49-59(5)71(60(6)50-67)41-45-79-75-37-29-30-38-76(75)80(46-42-72-61(7)51-68(52-62(72)8)34-26-22-18-14-2)84-58-86-82(48-44-74-65(11)55-70(56-66(74)12)36-28-24-20-16-4)78-40-32-31-39-77(78)81(85(86)57-83(79)84)47-43-73-63(9)53-69(54-64(73)10)35-27-23-19-15-3/h29-32,37-40,49-58H,13-28,33-36H2,1-12H3
InChIKeyYESBPBLSFMXSLU-UHFFFAOYSA-N
XLogP22.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.70
LogP ≤ 522.86
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'}

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Related Compounds

6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
CID 158016661
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
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene
CID 87526183
2-octylazulene
CID 101406191
1,2-dimethyl-4-octylbenzene
CID 14044616
2,6-dimethyl-4-pentylphenol
CID 22625507
diiodovanadium;2,6-dimethyl-4-pentylbenzonitrile
CID 160582477

Frequently Asked Questions

What is the IUPAC name of 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene?
The IUPAC name of 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene (CID 140759353) is 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene.
What is the SMILES notation for 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene?
The canonical SMILES for 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene is CCCCCCc1cc(C)c(C#Cc2c3ccccc3c(C#Cc3c(C)cc(CCCCCC)cc3C)c3cc4c(C#Cc5c(C)cc(CCCCCC)cc5C)c5ccccc5c(C#Cc5c(C)cc(CCCCCC)cc5C)c4cc23)c(C)c1.
What is the InChIKey of 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene?
The InChIKey is YESBPBLSFMXSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H94/c1-13-17-21-25-33-67-49-59(5)71(60(6)50-67)41-45-79-75-37-29-30-38-76(75)80(46-42-72-61(7)51-68(52-62(72)8)34-26-22-18-14-2)84-58-86-82(48-44-74-65(11)55-70(56-66(74)12)36-28-24-20-16-4)78-40-32-31-39-77(78)81(85(86)57-83(79)84)47-43-73-63(9)53-69(54-64(73)10)35-27-23-19-15-3/h29-32,37-40,49-58H,13-28,33-36H2,1-12H3.
What are the key properties of 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene?
5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene has a molecular weight of 1127.70 g/mol, XLogP of 22.86, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene is sourced from PubChem (CID 140759353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).