4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C50H36OS — CID 170033676

IUPAC4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESc1ccc2c(c1)-c1ccc(-c3ccc4c5c(cccc35)-c3cc(-c5cccc6c5sc5ccccc56)ccc3O4)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C50H36OS/c1-3-13-43-36(7-1)37-17-15-31(27-44(37)50(43)32-22-28-21-29(24-32)25-33(50)23-28)34-18-20-46-48-39(34)10-6-11-40(48)42-26-30(16-19-45(42)51-46)35-9-5-12-41-38-8-2-4-14-47(38)52-49(35)41/h1-20,26-29,32-33H,21-25H2
InChIKeyUDDIYHXCDDWGCA-UHFFFAOYSA-N
MW684.90 g/mol
LogP14.04
Rot. Bonds2

About 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 170033676) has the molecular formula C50H36OS and a molecular weight of 684.90 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
PubChem CID170033676
Molecular FormulaC50H36OS
Molecular Weight684.90 g/mol
Exact Mass684.25
IUPAC Name4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESc1ccc2c(c1)-c1ccc(-c3ccc4c5c(cccc35)-c3cc(-c5cccc6c5sc5ccccc56)ccc3O4)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C50H36OS/c1-3-13-43-36(7-1)37-17-15-31(27-44(37)50(43)32-22-28-21-29(24-32)25-33(50)23-28)34-18-20-46-48-39(34)10-6-11-40(48)42-26-30(16-19-45(42)51-46)35-9-5-12-41-38-8-2-4-14-47(38)52-49(35)41/h1-20,26-29,32-33H,21-25H2
InChIKeyUDDIYHXCDDWGCA-UHFFFAOYSA-N
XLogP14.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene with MolForge

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Related Compounds

2'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];4-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164976675
4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
CID 164819318
4-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031170
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
CID 168803803
N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzothiophen-4-amine
CID 170118882
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine
CID 157136327
12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177299097
N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 156567686
N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 161287905
4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808737
12-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030894

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The IUPAC name of 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 170033676) is 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.
What is the SMILES notation for 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The canonical SMILES for 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is c1ccc2c(c1)-c1ccc(-c3ccc4c5c(cccc35)-c3cc(-c5cccc6c5sc5ccccc56)ccc3O4)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The InChIKey is UDDIYHXCDDWGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36OS/c1-3-13-43-36(7-1)37-17-15-31(27-44(37)50(43)32-22-28-21-29(24-32)25-33(50)23-28)34-18-20-46-48-39(34)10-6-11-40(48)42-26-30(16-19-45(42)51-46)35-9-5-12-41-38-8-2-4-14-47(38)52-49(35)41/h1-20,26-29,32-33H,21-25H2.
What are the key properties of 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 684.90 g/mol, XLogP of 14.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 170033676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).