4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C40H22S3 — CID 177297928

IUPAC4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESc1cc2c3c(cccc3c1)-c1cc(-c3ccc4c(c3)sc3cc(-c5cccc6c5sc5ccccc56)ccc34)ccc1S2
InChIInChI=1S/C40H22S3/c1-2-12-34-28(8-1)32-11-5-9-27(40(32)43-34)26-15-18-30-29-17-14-25(21-37(29)42-38(30)22-26)24-16-19-35-33(20-24)31-10-3-6-23-7-4-13-36(41-35)39(23)31/h1-22H
InChIKeyUHLNNZDKOJLADA-UHFFFAOYSA-N
MW598.82 g/mol
LogP13.04
Rot. Bonds2

About 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 177297928) has the molecular formula C40H22S3 and a molecular weight of 598.82 g/mol. Its IUPAC name is 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID177297928
Molecular FormulaC40H22S3
Molecular Weight598.82 g/mol
Exact Mass598.09
IUPAC Name4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESc1cc2c3c(cccc3c1)-c1cc(-c3ccc4c(c3)sc3cc(-c5cccc6c5sc5ccccc56)ccc34)ccc1S2
InChIInChI=1S/C40H22S3/c1-2-12-34-28(8-1)32-11-5-9-27(40(32)43-34)26-15-18-30-29-17-14-25(21-37(29)42-38(30)22-26)24-16-19-35-33(20-24)31-10-3-6-23-7-4-13-36(41-35)39(23)31/h1-22H
InChIKeyUHLNNZDKOJLADA-UHFFFAOYSA-N
XLogP13.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.82
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Related Compounds

4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177299145
2-dibenzothiophen-1-yl-5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)furan
CID 177298838
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 134492219
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
7-dibenzothiophen-4-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
CID 159997970
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
3-pyren-1-yldibenzothiophene
CID 139479782
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
2,4-diphenyl-6-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170378405

Frequently Asked Questions

What is the IUPAC name of 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 177297928) is 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1cc2c3c(cccc3c1)-c1cc(-c3ccc4c(c3)sc3cc(-c5cccc6c5sc5ccccc56)ccc34)ccc1S2.
What is the InChIKey of 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is UHLNNZDKOJLADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22S3/c1-2-12-34-28(8-1)32-11-5-9-27(40(32)43-34)26-15-18-30-29-17-14-25(21-37(29)42-38(30)22-26)24-16-19-35-33(20-24)31-10-3-6-23-7-4-13-36(41-35)39(23)31/h1-22H.
What are the key properties of 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 598.82 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 177297928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).