3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide

C40H24O3S3 — CID 134595231

IUPAC3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc(-c3cccc(-c4cc5c(-c6ccccc6)c6sccc6c(-c6ccccc6)c5s4)c3)ccc21
InChIInChI=1S/C40H24O3S3/c41-46(42)35-17-8-7-16-32(35)43-33-23-28(18-19-36(33)46)27-14-9-15-29(22-27)34-24-31-38(26-12-5-2-6-13-26)39-30(20-21-44-39)37(40(31)45-34)25-10-3-1-4-11-25/h1-24H
InChIKeyMEYOGNODCNJABP-UHFFFAOYSA-N
MW648.83 g/mol
LogP11.72
Rot. Bonds4

About 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide

3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide (PubChem CID 134595231) has the molecular formula C40H24O3S3 and a molecular weight of 648.83 g/mol. Its IUPAC name is 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide
PubChem CID134595231
Molecular FormulaC40H24O3S3
Molecular Weight648.83 g/mol
Exact Mass648.09
IUPAC Name3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc(-c3cccc(-c4cc5c(-c6ccccc6)c6sccc6c(-c6ccccc6)c5s4)c3)ccc21
InChIInChI=1S/C40H24O3S3/c41-46(42)35-17-8-7-16-32(35)43-33-23-28(18-19-36(33)46)27-14-9-15-29(22-27)34-24-31-38(26-12-5-2-6-13-26)39-30(20-21-44-39)37(40(31)45-34)25-10-3-1-4-11-25/h1-24H
InChIKeyMEYOGNODCNJABP-UHFFFAOYSA-N
XLogP11.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide with MolForge

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Related Compounds

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
4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 134587733
2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole
CID 140876335
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
2-naphthalen-2-yl-4,5,7-triphenylthieno[3,2-e][1]benzothiole
CID 102170706
3,14-diphenyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 155784524
5-phenylthieno[3,2-e][1]benzothiol-4-ol
CID 102205778
2,6-bis(2-benzothiophen-1-yl)-4,8-diphenylthieno[2,3-f][1]benzothiole
CID 134595225
5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-phenylphenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 134552129
13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
CID 54597726
2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 167340474
9,9-diphenyl-3-[4-(10-phenylphenanthren-9-yl)phenyl]xanthene
CID 177298590

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide?
The IUPAC name of 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide (CID 134595231) is 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide.
What is the SMILES notation for 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide?
The canonical SMILES for 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide is O=S1(=O)c2ccccc2Oc2cc(-c3cccc(-c4cc5c(-c6ccccc6)c6sccc6c(-c6ccccc6)c5s4)c3)ccc21.
What is the InChIKey of 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide?
The InChIKey is MEYOGNODCNJABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24O3S3/c41-46(42)35-17-8-7-16-32(35)43-33-23-28(18-19-36(33)46)27-14-9-15-29(22-27)34-24-31-38(26-12-5-2-6-13-26)39-30(20-21-44-39)37(40(31)45-34)25-10-3-1-4-11-25/h1-24H.
What are the key properties of 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide?
3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide has a molecular weight of 648.83 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide is sourced from PubChem (CID 134595231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).