2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline

C60H78N2O6S2 — CID 118683579

IUPAC2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4sc(C)c5c4OCCO5)ccc(-c4sc(C)c5c4OCCO5)c3nc2-c2ccc(C)c(C)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C60H78N2O6S2/c1-7-9-11-13-15-17-19-21-23-25-33-63-49-32-29-46(40-50(49)64-34-26-24-22-20-18-16-14-12-10-8-2)52-51(45-28-27-41(3)42(4)39-45)61-53-47(59-57-55(43(5)69-59)65-35-37-67-57)30-31-48(54(53)62-52)60-58-56(44(6)70-60)66-36-38-68-58/h27-32,39-40H,7-26,33-38H2,1-6H3
InChIKeyYNBNNGMMFINPDB-UHFFFAOYSA-N
MW987.43 g/mol
LogP17.80
Rot. Bonds28

About 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline

2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline (PubChem CID 118683579) has the molecular formula C60H78N2O6S2 and a molecular weight of 987.43 g/mol. Its IUPAC name is 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline.

Molecular Properties

Compound Name2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline
PubChem CID118683579
Molecular FormulaC60H78N2O6S2
Molecular Weight987.43 g/mol
Exact Mass986.53
IUPAC Name2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4sc(C)c5c4OCCO5)ccc(-c4sc(C)c5c4OCCO5)c3nc2-c2ccc(C)c(C)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C60H78N2O6S2/c1-7-9-11-13-15-17-19-21-23-25-33-63-49-32-29-46(40-50(49)64-34-26-24-22-20-18-16-14-12-10-8-2)52-51(45-28-27-41(3)42(4)39-45)61-53-47(59-57-55(43(5)69-59)65-35-37-67-57)30-31-48(54(53)62-52)60-58-56(44(6)70-60)66-36-38-68-58/h27-32,39-40H,7-26,33-38H2,1-6H3
InChIKeyYNBNNGMMFINPDB-UHFFFAOYSA-N
XLogP17.80
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.43
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline?
The IUPAC name of 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline (CID 118683579) is 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline.
What is the SMILES notation for 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline?
The canonical SMILES for 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline is CCCCCCCCCCCCOc1ccc(-c2nc3c(-c4sc(C)c5c4OCCO5)ccc(-c4sc(C)c5c4OCCO5)c3nc2-c2ccc(C)c(C)c2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline?
The InChIKey is YNBNNGMMFINPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78N2O6S2/c1-7-9-11-13-15-17-19-21-23-25-33-63-49-32-29-46(40-50(49)64-34-26-24-22-20-18-16-14-12-10-8-2)52-51(45-28-27-41(3)42(4)39-45)61-53-47(59-57-55(43(5)69-59)65-35-37-67-57)30-31-48(54(53)62-52)60-58-56(44(6)70-60)66-36-38-68-58/h27-32,39-40H,7-26,33-38H2,1-6H3.
What are the key properties of 2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline?
2-(3,4-didodecoxyphenyl)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline has a molecular weight of 987.43 g/mol, XLogP of 17.80, 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)-3-(3,4-dimethylphenyl)-5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline is sourced from PubChem (CID 118683579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).