2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide

C61H37N3O2S3 — CID 134595238

IUPAC2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2cc(-c3ccc(-c4cc5c(-c6ccccc6)c6sc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)cc6c(-c6ccccc6)c5s4)cc3)ccc21
InChIInChI=1S/C61H37N3O2S3/c65-69(66)53-27-14-13-26-47(53)48-35-44(32-33-54(48)69)38-28-30-39(31-29-38)51-36-49-55(40-16-5-1-6-17-40)58-50(56(57(49)67-51)41-18-7-2-8-19-41)37-52(68-58)45-24-15-25-46(34-45)61-63-59(42-20-9-3-10-21-42)62-60(64-61)43-22-11-4-12-23-43/h1-37H
InChIKeyKUZTUPSNJUOREH-UHFFFAOYSA-N
MW940.19 g/mol
LogP16.45
Rot. Bonds8

About 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide

2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide (PubChem CID 134595238) has the molecular formula C61H37N3O2S3 and a molecular weight of 940.19 g/mol. Its IUPAC name is 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide
PubChem CID134595238
Molecular FormulaC61H37N3O2S3
Molecular Weight940.19 g/mol
Exact Mass939.20
IUPAC Name2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2cc(-c3ccc(-c4cc5c(-c6ccccc6)c6sc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)cc6c(-c6ccccc6)c5s4)cc3)ccc21
InChIInChI=1S/C61H37N3O2S3/c65-69(66)53-27-14-13-26-47(53)48-35-44(32-33-54(48)69)38-28-30-39(31-29-38)51-36-49-55(40-16-5-1-6-17-40)58-50(56(57(49)67-51)41-18-7-2-8-19-41)37-52(68-58)45-24-15-25-46(34-45)61-63-59(42-20-9-3-10-21-42)62-60(64-61)43-22-11-4-12-23-43/h1-37H
InChIKeyKUZTUPSNJUOREH-UHFFFAOYSA-N
XLogP16.45
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.19
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide with MolForge

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Related Compounds

2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134595214
4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
CID 134572110
2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
CID 163540814
3-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131653
2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]dibenzothiophene 5,5-dioxide
CID 163613885
3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide
CID 134595231
3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131802
8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
CID 176754995
4-(2,6-diphenylpyrimidin-4-yl)-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
CID 134572058
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2,4-diphenyl-6-[3-[3-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 162203388
2,4-bis(3-phenylphenyl)-6-[3-[3-[3-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-[3-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158062871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide (CID 134595238) is 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2cc(-c3ccc(-c4cc5c(-c6ccccc6)c6sc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)cc6c(-c6ccccc6)c5s4)cc3)ccc21.
What is the InChIKey of 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide?
The InChIKey is KUZTUPSNJUOREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3O2S3/c65-69(66)53-27-14-13-26-47(53)48-35-44(32-33-54(48)69)38-28-30-39(31-29-38)51-36-49-55(40-16-5-1-6-17-40)58-50(56(57(49)67-51)41-18-7-2-8-19-41)37-52(68-58)45-24-15-25-46(34-45)61-63-59(42-20-9-3-10-21-42)62-60(64-61)43-22-11-4-12-23-43/h1-37H.
What are the key properties of 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide?
2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide has a molecular weight of 940.19 g/mol, XLogP of 16.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 134595238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).