2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene

C34H52S4 — CID 71163921

IUPAC2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene
SMILESCCCCCCSc1cc(C(C)(C)CC)sc1-c1ccc(-c2cc(CCCCCC)c(C(C)(C)CC)s2)s1
InChIInChI=1S/C34H52S4/c1-9-13-15-17-19-25-23-28(37-32(25)34(7,8)12-4)26-20-21-27(36-26)31-29(35-22-18-16-14-10-2)24-30(38-31)33(5,6)11-3/h20-21,23-24H,9-19,22H2,1-8H3
InChIKeyHZSZPKMMMYFGGE-UHFFFAOYSA-N
MW589.06 g/mol
LogP13.38
Rot. Bonds17

About 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene

2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene (PubChem CID 71163921) has the molecular formula C34H52S4 and a molecular weight of 589.06 g/mol. Its IUPAC name is 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene.

Molecular Properties

Compound Name2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene
PubChem CID71163921
Molecular FormulaC34H52S4
Molecular Weight589.06 g/mol
Exact Mass588.30
IUPAC Name2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene
SMILESCCCCCCSc1cc(C(C)(C)CC)sc1-c1ccc(-c2cc(CCCCCC)c(C(C)(C)CC)s2)s1
InChIInChI=1S/C34H52S4/c1-9-13-15-17-19-25-23-28(37-32(25)34(7,8)12-4)26-20-21-27(36-26)31-29(35-22-18-16-14-10-2)24-30(38-31)33(5,6)11-3/h20-21,23-24H,9-19,22H2,1-8H3
InChIKeyHZSZPKMMMYFGGE-UHFFFAOYSA-N
XLogP13.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.06
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene with MolForge

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Related Compounds

3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 88987866
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene
CID 101094736
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene
CID 70911637
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene
CID 71361773
2-hexylsulfanyl-5-[5-[5-[5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 15187094
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene?
The IUPAC name of 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene (CID 71163921) is 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene.
What is the SMILES notation for 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene?
The canonical SMILES for 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene is CCCCCCSc1cc(C(C)(C)CC)sc1-c1ccc(-c2cc(CCCCCC)c(C(C)(C)CC)s2)s1.
What is the InChIKey of 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene?
The InChIKey is HZSZPKMMMYFGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52S4/c1-9-13-15-17-19-25-23-28(37-32(25)34(7,8)12-4)26-20-21-27(36-26)31-29(35-22-18-16-14-10-2)24-30(38-31)33(5,6)11-3/h20-21,23-24H,9-19,22H2,1-8H3.
What are the key properties of 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene?
2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene has a molecular weight of 589.06 g/mol, XLogP of 13.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]-3-hexylsulfanyl-5-(2-methylbutan-2-yl)thiophene is sourced from PubChem (CID 71163921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).