2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene

C34H42Br2S2 — CID 141251586

IUPAC2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
SMILESCCCCCCCCc1cc(-c2ccc3cc(-c4cc(CCCCCCCC)c(Br)s4)ccc3c2)sc1Br
InChIInChI=1S/C34H42Br2S2/c1-3-5-7-9-11-13-15-29-23-31(37-33(29)35)27-19-17-26-22-28(20-18-25(26)21-27)32-24-30(34(36)38-32)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyYLXDDTGTZWICFX-UHFFFAOYSA-N
MW674.65 g/mol
LogP13.63
Rot. Bonds16

About 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene

2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene (PubChem CID 141251586) has the molecular formula C34H42Br2S2 and a molecular weight of 674.65 g/mol. Its IUPAC name is 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene.

Molecular Properties

Compound Name2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
PubChem CID141251586
Molecular FormulaC34H42Br2S2
Molecular Weight674.65 g/mol
Exact Mass672.11
IUPAC Name2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
SMILESCCCCCCCCc1cc(-c2ccc3cc(-c4cc(CCCCCCCC)c(Br)s4)ccc3c2)sc1Br
InChIInChI=1S/C34H42Br2S2/c1-3-5-7-9-11-13-15-29-23-31(37-33(29)35)27-19-17-26-22-28(20-18-25(26)21-27)32-24-30(34(36)38-32)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyYLXDDTGTZWICFX-UHFFFAOYSA-N
XLogP13.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.65
LogP ≤ 513.63
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

[4-(5-bromo-4-hexylthiophen-2-yl)phenyl]-trimethoxysilane
CID 59244133
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
4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile
CID 132601077
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CID 102130923
2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene
CID 102485147
2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene
CID 123709589
2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene
CID 132549369
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene
CID 11027364
2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 90407301
2-chloro-3-hexyl-5-(4-methoxyphenyl)thiophene
CID 102205396
5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine
CID 89349036

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene?
The IUPAC name of 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene (CID 141251586) is 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene.
What is the SMILES notation for 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene?
The canonical SMILES for 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene is CCCCCCCCc1cc(-c2ccc3cc(-c4cc(CCCCCCCC)c(Br)s4)ccc3c2)sc1Br.
What is the InChIKey of 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene?
The InChIKey is YLXDDTGTZWICFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Br2S2/c1-3-5-7-9-11-13-15-29-23-31(37-33(29)35)27-19-17-26-22-28(20-18-25(26)21-27)32-24-30(34(36)38-32)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3.
What are the key properties of 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene?
2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene has a molecular weight of 674.65 g/mol, XLogP of 13.63, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene is sourced from PubChem (CID 141251586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).