2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline

C58H74N2O6S2 — CID 118683578

IUPAC2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4scc5c4OCCO5)ccc(-c4scc5c4OCCO5)c3nc2-c2ccc(C)c(C)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C58H74N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-31-61-47-30-27-44(38-48(47)62-32-24-22-20-18-16-14-12-10-8-6-2)52-51(43-26-25-41(3)42(4)37-43)59-53-45(57-55-49(39-67-57)63-33-35-65-55)28-29-46(54(53)60-52)58-56-50(40-68-58)64-34-36-66-56/h25-30,37-40H,5-24,31-36H2,1-4H3
InChIKeyRPZISXMPXNMSOQ-UHFFFAOYSA-N
MW959.37 g/mol
LogP17.18
Rot. Bonds28

About 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline

2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline (PubChem CID 118683578) has the molecular formula C58H74N2O6S2 and a molecular weight of 959.37 g/mol. Its IUPAC name is 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline.

Molecular Properties

Compound Name2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline
PubChem CID118683578
Molecular FormulaC58H74N2O6S2
Molecular Weight959.37 g/mol
Exact Mass958.50
IUPAC Name2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4scc5c4OCCO5)ccc(-c4scc5c4OCCO5)c3nc2-c2ccc(C)c(C)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C58H74N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-31-61-47-30-27-44(38-48(47)62-32-24-22-20-18-16-14-12-10-8-6-2)52-51(43-26-25-41(3)42(4)37-43)59-53-45(57-55-49(39-67-57)63-33-35-65-55)28-29-46(54(53)60-52)58-56-50(40-68-58)64-34-36-66-56/h25-30,37-40H,5-24,31-36H2,1-4H3
InChIKeyRPZISXMPXNMSOQ-UHFFFAOYSA-N
XLogP17.18
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.37
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 101397086
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine
CID 101010178
6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 101425786
2-[2-[2-[[4-[3-(3,4-diheptoxyphenyl)-5,8-dimethylquinoxalin-2-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethanol
CID 126699639
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
CID 102597963
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-methyl-1-octoxy-4-phenylbenzene
CID 23393452
2-[2,3-bis(3,4-dioctoxyphenyl)quinoxalin-6-yl]-5-[5-[2,3-bis(3,4-dioctoxyphenyl)quinoxalin-6-yl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
CID 132849584
2-[2,3-bis(3,4-didodecoxyphenyl)quinoxalin-6-yl]-5-[3-[5-[2,3-bis(3,4-didodecoxyphenyl)quinoxalin-6-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 132849583
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline?
The IUPAC name of 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline (CID 118683578) is 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline.
What is the SMILES notation for 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline?
The canonical SMILES for 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline is CCCCCCCCCCCCOc1ccc(-c2nc3c(-c4scc5c4OCCO5)ccc(-c4scc5c4OCCO5)c3nc2-c2ccc(C)c(C)c2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline?
The InChIKey is RPZISXMPXNMSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-31-61-47-30-27-44(38-48(47)62-32-24-22-20-18-16-14-12-10-8-6-2)52-51(43-26-25-41(3)42(4)37-43)59-53-45(57-55-49(39-67-57)63-33-35-65-55)28-29-46(54(53)60-52)58-56-50(40-68-58)64-34-36-66-56/h25-30,37-40H,5-24,31-36H2,1-4H3.
What are the key properties of 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline?
2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline has a molecular weight of 959.37 g/mol, XLogP of 17.18, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline is sourced from PubChem (CID 118683578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).