2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene

C74H96S9 — CID 135005982

IUPAC2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
SMILESCCCCCCCCCCC(CCCCCCCC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(-c9ccc(C(CCCCCCCC)CCCCCCCCCC)s9)s8)s7)s6)s5)s4)s3)s2)s1
InChIInChI=1S/C74H96S9/c1-5-9-13-17-21-23-27-31-35-55(33-29-25-19-15-11-7-3)57-37-39-59(75-57)61-41-43-63(77-61)65-45-47-67(79-65)69-49-51-71(81-69)73-53-54-74(83-73)72-52-50-70(82-72)68-48-46-66(80-68)64-44-42-62(78-64)60-40-38-58(76-60)56(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-56H,5-36H2,1-4H3
InChIKeyCRZYIAGQNXEMRV-UHFFFAOYSA-N
MW1274.18 g/mol
LogP30.31
Rot. Bonds42

About 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene

2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene (PubChem CID 135005982) has the molecular formula C74H96S9 and a molecular weight of 1274.18 g/mol. Its IUPAC name is 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
PubChem CID135005982
Molecular FormulaC74H96S9
Molecular Weight1274.18 g/mol
Exact Mass1272.50
IUPAC Name2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
SMILESCCCCCCCCCCC(CCCCCCCC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(-c9ccc(C(CCCCCCCC)CCCCCCCCCC)s9)s8)s7)s6)s5)s4)s3)s2)s1
InChIInChI=1S/C74H96S9/c1-5-9-13-17-21-23-27-31-35-55(33-29-25-19-15-11-7-3)57-37-39-59(75-57)61-41-43-63(77-61)65-45-47-67(79-65)69-49-51-71(81-69)73-53-54-74(83-73)72-52-50-70(82-72)68-48-46-66(80-68)64-44-42-62(78-64)60-40-38-58(76-60)56(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-56H,5-36H2,1-4H3
InChIKeyCRZYIAGQNXEMRV-UHFFFAOYSA-N
XLogP30.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.18
LogP ≤ 530.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005984
2-dodecan-3-yl-5-(5-dodecan-3-ylthiophen-2-yl)thiophene
CID 67534998
1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione
CID 135005985
2,5-di(octan-3-yl)thiophene
CID 151127806
2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene
CID 123248054
2-tetradecan-7-ylthiophene
CID 137450901
2-heptadecan-5-ylthiophene
CID 19734009
5-dodecan-6-yl-1,2-thiazole
CID 134557589
[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 131697925
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-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene?
The IUPAC name of 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene (CID 135005982) is 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene.
What is the SMILES notation for 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene?
The canonical SMILES for 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene is CCCCCCCCCCC(CCCCCCCC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(-c9ccc(C(CCCCCCCC)CCCCCCCCCC)s9)s8)s7)s6)s5)s4)s3)s2)s1.
What is the InChIKey of 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene?
The InChIKey is CRZYIAGQNXEMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H96S9/c1-5-9-13-17-21-23-27-31-35-55(33-29-25-19-15-11-7-3)57-37-39-59(75-57)61-41-43-63(77-61)65-45-47-67(79-65)69-49-51-71(81-69)73-53-54-74(83-73)72-52-50-70(82-72)68-48-46-66(80-68)64-44-42-62(78-64)60-40-38-58(76-60)56(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-56H,5-36H2,1-4H3.
What are the key properties of 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene?
2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene has a molecular weight of 1274.18 g/mol, XLogP of 30.31, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene is sourced from PubChem (CID 135005982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).