2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole

C66H70S2 — CID 102440068

IUPAC2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole
SMILESCCCCCCc1ccc(C#Cc2cc3c(C#Cc4ccc(CCCCCC)cc4)c4sc(C#Cc5ccc(CCCCCC)cc5)cc4c(C#Cc4ccc(CCCCCC)cc4)c3s2)cc1
InChIInChI=1S/C66H70S2/c1-5-9-13-17-21-51-25-33-55(34-26-51)41-45-59-49-63-61(47-43-57-37-29-53(30-38-57)23-19-15-11-7-3)66-64(50-60(68-66)46-42-56-35-27-52(28-36-56)22-18-14-10-6-2)62(65(63)67-59)48-44-58-39-31-54(32-40-58)24-20-16-12-8-4/h25-40,49-50H,5-24H2,1-4H3
InChIKeyYBUDYRKZFVAGER-UHFFFAOYSA-N
MW927.42 g/mol
LogP18.21
Rot. Bonds20

About 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole

2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole (PubChem CID 102440068) has the molecular formula C66H70S2 and a molecular weight of 927.42 g/mol. Its IUPAC name is 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole
PubChem CID102440068
Molecular FormulaC66H70S2
Molecular Weight927.42 g/mol
Exact Mass926.49
IUPAC Name2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole
SMILESCCCCCCc1ccc(C#Cc2cc3c(C#Cc4ccc(CCCCCC)cc4)c4sc(C#Cc5ccc(CCCCCC)cc5)cc4c(C#Cc4ccc(CCCCCC)cc4)c3s2)cc1
InChIInChI=1S/C66H70S2/c1-5-9-13-17-21-51-25-33-55(34-26-51)41-45-59-49-63-61(47-43-57-37-29-53(30-38-57)23-19-15-11-7-3)66-64(50-60(68-66)46-42-56-35-27-52(28-36-56)22-18-14-10-6-2)62(65(63)67-59)48-44-58-39-31-54(32-40-58)24-20-16-12-8-4/h25-40,49-50H,5-24H2,1-4H3
InChIKeyYBUDYRKZFVAGER-UHFFFAOYSA-N
XLogP18.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.42
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene
CID 122209621
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 102493863
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
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
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-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene
CID 132552763
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203

Frequently Asked Questions

What is the IUPAC name of 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole?
The IUPAC name of 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole (CID 102440068) is 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole is CCCCCCc1ccc(C#Cc2cc3c(C#Cc4ccc(CCCCCC)cc4)c4sc(C#Cc5ccc(CCCCCC)cc5)cc4c(C#Cc4ccc(CCCCCC)cc4)c3s2)cc1.
What is the InChIKey of 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole?
The InChIKey is YBUDYRKZFVAGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70S2/c1-5-9-13-17-21-51-25-33-55(34-26-51)41-45-59-49-63-61(47-43-57-37-29-53(30-38-57)23-19-15-11-7-3)66-64(50-60(68-66)46-42-56-35-27-52(28-36-56)22-18-14-10-6-2)62(65(63)67-59)48-44-58-39-31-54(32-40-58)24-20-16-12-8-4/h25-40,49-50H,5-24H2,1-4H3.
What are the key properties of 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole?
2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole has a molecular weight of 927.42 g/mol, XLogP of 18.21, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 102440068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).