2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene

C44H44O2S — CID 58721131

IUPAC2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene
SMILESCCCCCCOc1ccc(-c2ccc(C#Cc3ccc(C#Cc4ccc(-c5ccc(OCCCCCC)cc5)cc4)s3)cc2)cc1
InChIInChI=1S/C44H44O2S/c1-3-5-7-9-33-45-41-25-21-39(22-26-41)37-17-11-35(12-18-37)15-29-43-31-32-44(47-43)30-16-36-13-19-38(20-14-36)40-23-27-42(28-24-40)46-34-10-8-6-4-2/h11-14,17-28,31-32H,3-10,33-34H2,1-2H3
InChIKeyCXALBWTUYIKENW-UHFFFAOYSA-N
MW636.90 g/mol
LogP11.80
Rot. Bonds14

About 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene

2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene (PubChem CID 58721131) has the molecular formula C44H44O2S and a molecular weight of 636.90 g/mol. Its IUPAC name is 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene.

Molecular Properties

Compound Name2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene
PubChem CID58721131
Molecular FormulaC44H44O2S
Molecular Weight636.90 g/mol
Exact Mass636.31
IUPAC Name2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene
SMILESCCCCCCOc1ccc(-c2ccc(C#Cc3ccc(C#Cc4ccc(-c5ccc(OCCCCCC)cc5)cc4)s3)cc2)cc1
InChIInChI=1S/C44H44O2S/c1-3-5-7-9-33-45-41-25-21-39(22-26-41)37-17-11-35(12-18-37)15-29-43-31-32-44(47-43)30-16-36-13-19-38(20-14-36)40-23-27-42(28-24-40)46-34-10-8-6-4-2/h11-14,17-28,31-32H,3-10,33-34H2,1-2H3
InChIKeyCXALBWTUYIKENW-UHFFFAOYSA-N
XLogP11.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.90
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-hexyl-4-[3-[4-[2-[5-[2-[4-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]propyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 163490944
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene?
The IUPAC name of 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene (CID 58721131) is 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene.
What is the SMILES notation for 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene?
The canonical SMILES for 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene is CCCCCCOc1ccc(-c2ccc(C#Cc3ccc(C#Cc4ccc(-c5ccc(OCCCCCC)cc5)cc4)s3)cc2)cc1.
What is the InChIKey of 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene?
The InChIKey is CXALBWTUYIKENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O2S/c1-3-5-7-9-33-45-41-25-21-39(22-26-41)37-17-11-35(12-18-37)15-29-43-31-32-44(47-43)30-16-36-13-19-38(20-14-36)40-23-27-42(28-24-40)46-34-10-8-6-4-2/h11-14,17-28,31-32H,3-10,33-34H2,1-2H3.
What are the key properties of 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene?
2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene has a molecular weight of 636.90 g/mol, XLogP of 11.80, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene is sourced from PubChem (CID 58721131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).