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

C28H16OS — CID 177297853

IUPAC2-(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(-c3ccc4oc5ccccc5c4c3)c3cccc-2c13
InChIInChI=1S/C28H16OS/c1-3-10-24-19(6-1)23-16-17(12-14-25(23)29-24)18-13-15-27-28-21(18)8-5-9-22(28)20-7-2-4-11-26(20)30-27/h1-16H
InChIKeyCMJXOGRUMFXKDD-UHFFFAOYSA-N
MW400.50 g/mol
LogP8.54
Rot. Bonds1

About 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

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 (PubChem CID 177297853) has the molecular formula C28H16OS and a molecular weight of 400.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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 CID177297853
Molecular FormulaC28H16OS
Molecular Weight400.50 g/mol
Exact Mass400.09
IUPAC Name2-(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(-c3ccc4oc5ccccc5c4c3)c3cccc-2c13
InChIInChI=1S/C28H16OS/c1-3-10-24-19(6-1)23-16-17(12-14-25(23)29-24)18-13-15-27-28-21(18)8-5-9-22(28)20-7-2-4-11-26(20)30-27/h1-16H
InChIKeyCMJXOGRUMFXKDD-UHFFFAOYSA-N
XLogP8.54
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
2-(4-fluoranthen-3-ylphenyl)dibenzofuran
CID 121287650
4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 170183433
8-fluoranthen-3-yl-1-methyldibenzofuran
CID 145447322
12-[4-(4-naphthalen-1-ylphenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297934
3-dibenzofuran-2-yl-6-fluoranthen-3-yl-9-phenylcarbazole
CID 122434706
2-bromo-8-fluoranthen-3-yldibenzofuran
CID 129100178
1-dibenzofuran-2-yl-6-fluoranthen-3-yldibenzofuran
CID 129100765
12-(9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016222
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
11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran
CID 177298149
2-(2-methylphenyl)dibenzofuran
CID 118188503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Sc1ccc(-c3ccc4oc5ccccc5c4c3)c3cccc-2c13.
What is the InChIKey of 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?
The InChIKey is CMJXOGRUMFXKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16OS/c1-3-10-24-19(6-1)23-16-17(12-14-25(23)29-24)18-13-15-27-28-21(18)8-5-9-22(28)20-7-2-4-11-26(20)30-27/h1-16H.
What are the key properties of 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?
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 has a molecular weight of 400.50 g/mol, XLogP of 8.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177297853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).