5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene

C50H76Br2S4 — CID 58084268

IUPAC5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
SMILESCCCCCCCCCCCCCCCCCc1cc(Br)sc1-c1ccc(-c2ccc(-c3sc(Br)cc3CCCCCCCCCCCCCCCCC)s2)s1
InChIInChI=1S/C50H76Br2S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-39-47(51)55-49(41)45-37-35-43(53-45)44-36-38-46(54-44)50-42(40-48(52)56-50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3
InChIKeyLRBLMYZCQROLDO-UHFFFAOYSA-N
MW965.23 g/mol
LogP21.29
Rot. Bonds35

About 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene

5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene (PubChem CID 58084268) has the molecular formula C50H76Br2S4 and a molecular weight of 965.23 g/mol. Its IUPAC name is 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene.

Molecular Properties

Compound Name5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
PubChem CID58084268
Molecular FormulaC50H76Br2S4
Molecular Weight965.23 g/mol
Exact Mass962.32
IUPAC Name5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
SMILESCCCCCCCCCCCCCCCCCc1cc(Br)sc1-c1ccc(-c2ccc(-c3sc(Br)cc3CCCCCCCCCCCCCCCCC)s2)s1
InChIInChI=1S/C50H76Br2S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-39-47(51)55-49(41)45-37-35-43(53-45)44-36-38-46(54-44)50-42(40-48(52)56-50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3
InChIKeyLRBLMYZCQROLDO-UHFFFAOYSA-N
XLogP21.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.23
LogP ≤ 521.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
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-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
5-[5-[5-[5-[3-[5-[5-[5-(5-bromo-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]propyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 11528219
2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
CID 122229494
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
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
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
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 90332337
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-bromo-3-hexyl-2-methylthiophene
CID 58352067
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene?
The IUPAC name of 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene (CID 58084268) is 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene.
What is the SMILES notation for 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene?
The canonical SMILES for 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene is CCCCCCCCCCCCCCCCCc1cc(Br)sc1-c1ccc(-c2ccc(-c3sc(Br)cc3CCCCCCCCCCCCCCCCC)s2)s1.
What is the InChIKey of 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene?
The InChIKey is LRBLMYZCQROLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76Br2S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-39-47(51)55-49(41)45-37-35-43(53-45)44-36-38-46(54-44)50-42(40-48(52)56-50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3.
What are the key properties of 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene?
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene has a molecular weight of 965.23 g/mol, XLogP of 21.29, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene is sourced from PubChem (CID 58084268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).