2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene

C28H33BrS4 — CID 59403681

IUPAC2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCc1cc(-c2cc(CCCCCC)c(-c3ccc(Br)s3)s2)sc1-c1cccs1
InChIInChI=1S/C28H33BrS4/c1-3-5-7-9-12-20-18-24(32-27(20)22-14-11-17-30-22)25-19-21(13-10-8-6-4-2)28(33-25)23-15-16-26(29)31-23/h11,14-19H,3-10,12-13H2,1-2H3
InChIKeyQRNAOSMMQNZPKE-UHFFFAOYSA-N
MW577.74 g/mol
LogP11.94
Rot. Bonds13

About 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene

2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene (PubChem CID 59403681) has the molecular formula C28H33BrS4 and a molecular weight of 577.74 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene
PubChem CID59403681
Molecular FormulaC28H33BrS4
Molecular Weight577.74 g/mol
Exact Mass576.06
IUPAC Name2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCc1cc(-c2cc(CCCCCC)c(-c3ccc(Br)s3)s2)sc1-c1cccs1
InChIInChI=1S/C28H33BrS4/c1-3-5-7-9-12-20-18-24(32-27(20)22-14-11-17-30-22)25-19-21(13-10-8-6-4-2)28(33-25)23-15-16-26(29)31-23/h11,14-19H,3-10,12-13H2,1-2H3
InChIKeyQRNAOSMMQNZPKE-UHFFFAOYSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 511.94
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene?
The IUPAC name of 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene (CID 59403681) is 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene is CCCCCCc1cc(-c2cc(CCCCCC)c(-c3ccc(Br)s3)s2)sc1-c1cccs1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene?
The InChIKey is QRNAOSMMQNZPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrS4/c1-3-5-7-9-12-20-18-24(32-27(20)22-14-11-17-30-22)25-19-21(13-10-8-6-4-2)28(33-25)23-15-16-26(29)31-23/h11,14-19H,3-10,12-13H2,1-2H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene?
2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene has a molecular weight of 577.74 g/mol, XLogP of 11.94, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-3-hexyl-5-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)thiophene is sourced from PubChem (CID 59403681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).