5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline

C36H44Br2N2O2 — CID 174756097

IUPAC5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3ccc(Br)c(Br)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H44Br2N2O2/c1-3-5-7-9-11-13-25-41-29-19-15-27(16-20-29)34-35(40-36-32(39-34)24-23-31(37)33(36)38)28-17-21-30(22-18-28)42-26-14-12-10-8-6-4-2/h15-24H,3-14,25-26H2,1-2H3
InChIKeyJFRWCQLROIFODT-UHFFFAOYSA-N
MW696.57 g/mol
LogP11.97
Rot. Bonds18

About 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline

5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline (PubChem CID 174756097) has the molecular formula C36H44Br2N2O2 and a molecular weight of 696.57 g/mol. Its IUPAC name is 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline.

Molecular Properties

Compound Name5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline
PubChem CID174756097
Molecular FormulaC36H44Br2N2O2
Molecular Weight696.57 g/mol
Exact Mass694.18
IUPAC Name5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3ccc(Br)c(Br)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H44Br2N2O2/c1-3-5-7-9-11-13-25-41-29-19-15-27(16-20-29)34-35(40-36-32(39-34)24-23-31(37)33(36)38)28-17-21-30(22-18-28)42-26-14-12-10-8-6-4-2/h15-24H,3-14,25-26H2,1-2H3
InChIKeyJFRWCQLROIFODT-UHFFFAOYSA-N
XLogP11.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.57
LogP ≤ 511.97
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

5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline
CID 71294579
4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 102457718
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole
CID 102108778
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162196378
5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102130923
1,4-dipentoxybenzene
CID 18314717
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline?
The IUPAC name of 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline (CID 174756097) is 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline.
What is the SMILES notation for 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline?
The canonical SMILES for 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline is CCCCCCCCOc1ccc(-c2nc3ccc(Br)c(Br)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline?
The InChIKey is JFRWCQLROIFODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Br2N2O2/c1-3-5-7-9-11-13-25-41-29-19-15-27(16-20-29)34-35(40-36-32(39-34)24-23-31(37)33(36)38)28-17-21-30(22-18-28)42-26-14-12-10-8-6-4-2/h15-24H,3-14,25-26H2,1-2H3.
What are the key properties of 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline?
5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline has a molecular weight of 696.57 g/mol, XLogP of 11.97, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline is sourced from PubChem (CID 174756097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).