2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene

C26H33BrS2 — CID 11027364

IUPAC2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene
SMILESCCCCCCCCCCCCc1cc(-c2sccc2-c2ccccc2)sc1Br
InChIInChI=1S/C26H33BrS2/c1-2-3-4-5-6-7-8-9-10-12-17-22-20-24(29-26(22)27)25-23(18-19-28-25)21-15-13-11-14-16-21/h11,13-16,18-20H,2-10,12,17H2,1H3
InChIKeyMTSVJGYHCLKJIV-UHFFFAOYSA-N
MW489.59 g/mol
LogP10.37
Rot. Bonds13

About 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene

2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene (PubChem CID 11027364) has the molecular formula C26H33BrS2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene
PubChem CID11027364
Molecular FormulaC26H33BrS2
Molecular Weight489.59 g/mol
Exact Mass488.12
IUPAC Name2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene
SMILESCCCCCCCCCCCCc1cc(-c2sccc2-c2ccccc2)sc1Br
InChIInChI=1S/C26H33BrS2/c1-2-3-4-5-6-7-8-9-10-12-17-22-20-24(29-26(22)27)25-23(18-19-28-25)21-15-13-11-14-16-21/h11,13-16,18-20H,2-10,12,17H2,1H3
InChIKeyMTSVJGYHCLKJIV-UHFFFAOYSA-N
XLogP10.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
3-hexadecyl-2-phenylthiophene
CID 101022658
2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586
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-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene
CID 132549369
[4-(5-bromo-4-hexylthiophen-2-yl)phenyl]-trimethoxysilane
CID 59244133
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
2-bromo-5-[3-hexadecyl-5-[5-[5-[3-hexadecyl-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene
CID 102263647
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene?
The IUPAC name of 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene (CID 11027364) is 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene?
The canonical SMILES for 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene is CCCCCCCCCCCCc1cc(-c2sccc2-c2ccccc2)sc1Br.
What is the InChIKey of 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene?
The InChIKey is MTSVJGYHCLKJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrS2/c1-2-3-4-5-6-7-8-9-10-12-17-22-20-24(29-26(22)27)25-23(18-19-28-25)21-15-13-11-14-16-21/h11,13-16,18-20H,2-10,12,17H2,1H3.
What are the key properties of 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene?
2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene has a molecular weight of 489.59 g/mol, XLogP of 10.37, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene is sourced from PubChem (CID 11027364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).