5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine

C34H42Br2N2O2S — CID 142727421

IUPAC5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
SMILESCCCCCCCCOc1cccc(-c2nc3c(Br)sc(Br)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C34H42Br2N2O2S/c1-3-5-7-9-11-13-21-39-27-19-15-17-25(23-27)29-30(38-32-31(37-29)33(35)41-34(32)36)26-18-16-20-28(24-26)40-22-14-12-10-8-6-4-2/h15-20,23-24H,3-14,21-22H2,1-2H3
InChIKeyZTOJLRUMQHHJKE-UHFFFAOYSA-N
MW702.60 g/mol
LogP12.03
Rot. Bonds18

About 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine

5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine (PubChem CID 142727421) has the molecular formula C34H42Br2N2O2S and a molecular weight of 702.60 g/mol. Its IUPAC name is 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine.

Molecular Properties

Compound Name5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
PubChem CID142727421
Molecular FormulaC34H42Br2N2O2S
Molecular Weight702.60 g/mol
Exact Mass700.13
IUPAC Name5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
SMILESCCCCCCCCOc1cccc(-c2nc3c(Br)sc(Br)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C34H42Br2N2O2S/c1-3-5-7-9-11-13-21-39-27-19-15-17-25(23-27)29-30(38-32-31(37-29)33(35)41-34(32)36)26-18-16-20-28(24-26)40-22-14-12-10-8-6-4-2/h15-20,23-24H,3-14,21-22H2,1-2H3
InChIKeyZTOJLRUMQHHJKE-UHFFFAOYSA-N
XLogP12.03
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.60
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione
CID 122366350
5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
4-(3-octadecoxyphenyl)phenol
CID 91091323
5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102130923
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
3-octoxy-5-(3-pentoxyphenyl)pyridazine
CID 19103382
3-hexoxy-5-(3-hexoxyphenyl)pyridazine
CID 19103412
6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline
CID 122383256
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
CID 156692937

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine?
The IUPAC name of 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine (CID 142727421) is 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine.
What is the SMILES notation for 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine?
The canonical SMILES for 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine is CCCCCCCCOc1cccc(-c2nc3c(Br)sc(Br)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine?
The InChIKey is ZTOJLRUMQHHJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Br2N2O2S/c1-3-5-7-9-11-13-21-39-27-19-15-17-25(23-27)29-30(38-32-31(37-29)33(35)41-34(32)36)26-18-16-20-28(24-26)40-22-14-12-10-8-6-4-2/h15-20,23-24H,3-14,21-22H2,1-2H3.
What are the key properties of 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine?
5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine has a molecular weight of 702.60 g/mol, XLogP of 12.03, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine is sourced from PubChem (CID 142727421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).