5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene

C39H48S4 — CID 86058411

IUPAC5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene
SMILESC#Cc1cc(CCCCCCCC)c(-c2ccc(CCCc3ccc(-c4sc(C#C)cc4CCCCCCCC)s3)s2)s1
InChIInChI=1S/C39H48S4/c1-5-9-11-13-15-17-20-30-28-32(7-3)42-38(30)36-26-24-34(40-36)22-19-23-35-25-27-37(41-35)39-31(29-33(8-4)43-39)21-18-16-14-12-10-6-2/h3-4,24-29H,5-6,9-23H2,1-2H3
InChIKeyBGQSLWNQVGWLLR-UHFFFAOYSA-N
MW645.08 g/mol
LogP13.21
Rot. Bonds20

About 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene

5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene (PubChem CID 86058411) has the molecular formula C39H48S4 and a molecular weight of 645.08 g/mol. Its IUPAC name is 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene.

Molecular Properties

Compound Name5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene
PubChem CID86058411
Molecular FormulaC39H48S4
Molecular Weight645.08 g/mol
Exact Mass644.26
IUPAC Name5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene
SMILESC#Cc1cc(CCCCCCCC)c(-c2ccc(CCCc3ccc(-c4sc(C#C)cc4CCCCCCCC)s3)s2)s1
InChIInChI=1S/C39H48S4/c1-5-9-11-13-15-17-20-30-28-32(7-3)42-38(30)36-26-24-34(40-36)22-19-23-35-25-27-37(41-35)39-31(29-33(8-4)43-39)21-18-16-14-12-10-6-2/h3-4,24-29H,5-6,9-23H2,1-2H3
InChIKeyBGQSLWNQVGWLLR-UHFFFAOYSA-N
XLogP13.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.08
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole
CID 132538998
2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
CID 640124
2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
CID 90074433
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2,5-diheptylthiophene
CID 607114
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]propyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 11513597
2-butyl-5-ethynylthiophene
CID 19422276
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
CID 101383474
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene?
The IUPAC name of 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene (CID 86058411) is 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene.
What is the SMILES notation for 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene?
The canonical SMILES for 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene is C#Cc1cc(CCCCCCCC)c(-c2ccc(CCCc3ccc(-c4sc(C#C)cc4CCCCCCCC)s3)s2)s1.
What is the InChIKey of 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene?
The InChIKey is BGQSLWNQVGWLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48S4/c1-5-9-11-13-15-17-20-30-28-32(7-3)42-38(30)36-26-24-34(40-36)22-19-23-35-25-27-37(41-35)39-31(29-33(8-4)43-39)21-18-16-14-12-10-6-2/h3-4,24-29H,5-6,9-23H2,1-2H3.
What are the key properties of 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene?
5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene has a molecular weight of 645.08 g/mol, XLogP of 13.21, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene is sourced from PubChem (CID 86058411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).