6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole

C58H60N4O2S5 — CID 121425384

IUPAC6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4cc5sc(-c6c(OCCCCCCCC)c(C)c(-c7cc8sc(C)cc8s7)c7nsnc67)cc5s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C58H60N4O2S5/c1-7-9-11-13-15-17-27-63-41-24-20-23-40(31-41)54-53(39-22-19-21-35(3)29-39)60-55-42(26-25-36(4)52(55)59-54)43-32-46-47(66-43)34-49(68-46)51-57-56(61-69-62-57)50(48-33-45-44(67-48)30-37(5)65-45)38(6)58(51)64-28-18-16-14-12-10-8-2/h19-26,29-34H,7-18,27-28H2,1-6H3
InChIKeyNBXTVISTGCGVPI-UHFFFAOYSA-N
MW1005.48 g/mol
LogP19.23
Rot. Bonds21

About 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole

6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole (PubChem CID 121425384) has the molecular formula C58H60N4O2S5 and a molecular weight of 1005.48 g/mol. Its IUPAC name is 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole
PubChem CID121425384
Molecular FormulaC58H60N4O2S5
Molecular Weight1005.48 g/mol
Exact Mass1004.33
IUPAC Name6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4cc5sc(-c6c(OCCCCCCCC)c(C)c(-c7cc8sc(C)cc8s7)c7nsnc67)cc5s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C58H60N4O2S5/c1-7-9-11-13-15-17-27-63-41-24-20-23-40(31-41)54-53(39-22-19-21-35(3)29-39)60-55-42(26-25-36(4)52(55)59-54)43-32-46-47(66-43)34-49(68-46)51-57-56(61-69-62-57)50(48-33-45-44(67-48)30-37(5)65-45)38(6)58(51)64-28-18-16-14-12-10-8-2/h19-26,29-34H,7-18,27-28H2,1-6H3
InChIKeyNBXTVISTGCGVPI-UHFFFAOYSA-N
XLogP19.23
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.48
LogP ≤ 519.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole?
The IUPAC name of 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole (CID 121425384) is 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4cc5sc(-c6c(OCCCCCCCC)c(C)c(-c7cc8sc(C)cc8s7)c7nsnc67)cc5s4)c3nc2-c2cccc(C)c2)c1.
What is the InChIKey of 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole?
The InChIKey is NBXTVISTGCGVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60N4O2S5/c1-7-9-11-13-15-17-27-63-41-24-20-23-40(31-41)54-53(39-22-19-21-35(3)29-39)60-55-42(26-25-36(4)52(55)59-54)43-32-46-47(66-43)34-49(68-46)51-57-56(61-69-62-57)50(48-33-45-44(67-48)30-37(5)65-45)38(6)58(51)64-28-18-16-14-12-10-8-2/h19-26,29-34H,7-18,27-28H2,1-6H3.
What are the key properties of 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole?
6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole has a molecular weight of 1005.48 g/mol, XLogP of 19.23, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 121425384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).