3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran

C40H22OS2 — CID 177298306

IUPAC3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran
SMILESc1ccc2c(c1)Sc1ccc(-c3ccc4c(c3)oc3cc(-c5cccc6sc7ccccc7c56)ccc34)c3cccc-2c13
InChIInChI=1S/C40H22OS2/c1-3-12-35-29(7-1)31-11-5-10-30-25(19-20-38(42-35)40(30)31)23-15-17-27-28-18-16-24(22-34(28)41-33(27)21-23)26-9-6-14-37-39(26)32-8-2-4-13-36(32)43-37/h1-22H
InChIKeyQMCGMAGTIPQQHU-UHFFFAOYSA-N
MW582.75 g/mol
LogP12.57
Rot. Bonds2

About 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran

3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran (PubChem CID 177298306) has the molecular formula C40H22OS2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran.

Molecular Properties

Compound Name3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran
PubChem CID177298306
Molecular FormulaC40H22OS2
Molecular Weight582.75 g/mol
Exact Mass582.11
IUPAC Name3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran
SMILESc1ccc2c(c1)Sc1ccc(-c3ccc4c(c3)oc3cc(-c5cccc6sc7ccccc7c56)ccc34)c3cccc-2c13
InChIInChI=1S/C40H22OS2/c1-3-12-35-29(7-1)31-11-5-10-30-25(19-20-38(42-35)40(30)31)23-15-17-27-28-18-16-24(22-34(28)41-33(27)21-23)26-9-6-14-37-39(26)32-8-2-4-13-36(32)43-37/h1-22H
InChIKeyQMCGMAGTIPQQHU-UHFFFAOYSA-N
XLogP12.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran with MolForge

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Related Compounds

2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran
CID 177297853
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
9-(9-dibenzofuran-3-yldibenzothiophen-3-yl)carbazole
CID 170688529
4-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)aniline
CID 164835628
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-3-naphthalen-1-ylaniline
CID 167324053
2-dibenzofuran-3-yl-4-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 170192548
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-1-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163547459
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677
12-benzo[a]anthracen-3-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045630
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 171050200
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045211

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran?
The IUPAC name of 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran (CID 177298306) is 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran.
What is the SMILES notation for 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran?
The canonical SMILES for 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran is c1ccc2c(c1)Sc1ccc(-c3ccc4c(c3)oc3cc(-c5cccc6sc7ccccc7c56)ccc34)c3cccc-2c13.
What is the InChIKey of 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran?
The InChIKey is QMCGMAGTIPQQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22OS2/c1-3-12-35-29(7-1)31-11-5-10-30-25(19-20-38(42-35)40(30)31)23-15-17-27-28-18-16-24(22-34(28)41-33(27)21-23)26-9-6-14-37-39(26)32-8-2-4-13-36(32)43-37/h1-22H.
What are the key properties of 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran?
3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran has a molecular weight of 582.75 g/mol, XLogP of 12.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran is sourced from PubChem (CID 177298306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).