2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene

C76H94S2 — CID 122209621

IUPAC2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene
SMILESCCCCCCCCCc1ccc(C#Cc2cc(C#Cc3ccc(CCCCCCCCC)cc3)c(-c3sc(C#Cc4ccc(CCCCCCCCC)cc4)cc3C#Cc3ccc(CCCCCCCCC)cc3)s2)cc1
InChIInChI=1S/C76H94S2/c1-5-9-13-17-21-25-29-33-63-37-45-67(46-38-63)53-57-71-61-73(59-55-69-49-41-65(42-50-69)35-31-27-23-19-15-11-7-3)77-75(71)76-72(58-54-68-47-39-64(40-48-68)34-30-26-22-18-14-10-6-2)62-74(78-76)60-56-70-51-43-66(44-52-70)36-32-28-24-20-16-12-8-4/h37-52,61-62H,5-36H2,1-4H3
InChIKeyZNWRUMNREGWMGN-UHFFFAOYSA-N
MW1071.72 g/mol
LogP22.25
Rot. Bonds33

About 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene

2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene (PubChem CID 122209621) has the molecular formula C76H94S2 and a molecular weight of 1071.72 g/mol. Its IUPAC name is 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene
PubChem CID122209621
Molecular FormulaC76H94S2
Molecular Weight1071.72 g/mol
Exact Mass1070.68
IUPAC Name2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene
SMILESCCCCCCCCCc1ccc(C#Cc2cc(C#Cc3ccc(CCCCCCCCC)cc3)c(-c3sc(C#Cc4ccc(CCCCCCCCC)cc4)cc3C#Cc3ccc(CCCCCCCCC)cc3)s2)cc1
InChIInChI=1S/C76H94S2/c1-5-9-13-17-21-25-29-33-63-37-45-67(46-38-63)53-57-71-61-73(59-55-69-49-41-65(42-50-69)35-31-27-23-19-15-11-7-3)77-75(71)76-72(58-54-68-47-39-64(40-48-68)34-30-26-22-18-14-10-6-2)62-74(78-76)60-56-70-51-43-66(44-52-70)36-32-28-24-20-16-12-8-4/h37-52,61-62H,5-36H2,1-4H3
InChIKeyZNWRUMNREGWMGN-UHFFFAOYSA-N
XLogP22.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.72
LogP ≤ 522.25
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-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole
CID 102440068
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
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-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
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
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene?
The IUPAC name of 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene (CID 122209621) is 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene.
What is the SMILES notation for 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene?
The canonical SMILES for 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene is CCCCCCCCCc1ccc(C#Cc2cc(C#Cc3ccc(CCCCCCCCC)cc3)c(-c3sc(C#Cc4ccc(CCCCCCCCC)cc4)cc3C#Cc3ccc(CCCCCCCCC)cc3)s2)cc1.
What is the InChIKey of 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene?
The InChIKey is ZNWRUMNREGWMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H94S2/c1-5-9-13-17-21-25-29-33-63-37-45-67(46-38-63)53-57-71-61-73(59-55-69-49-41-65(42-50-69)35-31-27-23-19-15-11-7-3)77-75(71)76-72(58-54-68-47-39-64(40-48-68)34-30-26-22-18-14-10-6-2)62-74(78-76)60-56-70-51-43-66(44-52-70)36-32-28-24-20-16-12-8-4/h37-52,61-62H,5-36H2,1-4H3.
What are the key properties of 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene?
2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene has a molecular weight of 1071.72 g/mol, XLogP of 22.25, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene is sourced from PubChem (CID 122209621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).