4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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

C61H46OS — CID 170036546

IUPAC4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4ccc5c6c(cccc46)-c4cc(-c6ccc7sc8ccccc8c7c6)ccc4O5)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C61H46OS/c1-59(2,3)38-21-24-43-44-25-22-39(60(4,5)6)34-53(44)61(52(43)33-38)50-16-9-7-12-41(50)42-23-18-37(32-51(42)61)40-26-28-55-58-46(40)14-11-15-47(58)48-30-35(19-27-54(48)62-55)36-20-29-57-49(31-36)45-13-8-10-17-56(45)63-57/h7-34H,1-6H3
InChIKeyBWPJQMVPRYOACU-UHFFFAOYSA-N
MW827.11 g/mol
LogP17.25
Rot. Bonds2

About 4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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 170036546) has the molecular formula C61H46OS and a molecular weight of 827.11 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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 CID170036546
Molecular FormulaC61H46OS
Molecular Weight827.11 g/mol
Exact Mass826.33
IUPAC Name4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4ccc5c6c(cccc46)-c4cc(-c6ccc7sc8ccccc8c7c6)ccc4O5)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C61H46OS/c1-59(2,3)38-21-24-43-44-25-22-39(60(4,5)6)34-53(44)61(52(43)33-38)50-16-9-7-12-41(50)42-23-18-37(32-51(42)61)40-26-28-55-58-46(40)14-11-15-47(58)48-30-35(19-27-54(48)62-55)36-20-29-57-49(31-36)45-13-8-10-17-56(45)63-57/h7-34H,1-6H3
InChIKeyBWPJQMVPRYOACU-UHFFFAOYSA-N
XLogP17.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.11
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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

12-dibenzofuran-1-yl-4-(2',7'-ditert-butyl-9,9'-spirobi[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 170036540
12-(9,9'-spirobi[fluorene]-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170013597
2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]
CID 170037139
12-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030590
4-dibenzofuran-2-yl-12-(9,9'-spirobi[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 170034325
2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yldibenzothiophene
CID 126712871
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177126719
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
2',7'-ditert-butyl-N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174286114
10,18-bis(9,9'-spirobi[fluorene]-2-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 122629683
2,8-bis(4-tert-butylphenyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 158328183

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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 170036546) is 4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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 CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4ccc5c6c(cccc46)-c4cc(-c6ccc7sc8ccccc8c7c6)ccc4O5)cc31)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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 BWPJQMVPRYOACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46OS/c1-59(2,3)38-21-24-43-44-25-22-39(60(4,5)6)34-53(44)61(52(43)33-38)50-16-9-7-12-41(50)42-23-18-37(32-51(42)61)40-26-28-55-58-46(40)14-11-15-47(58)48-30-35(19-27-54(48)62-55)36-20-29-57-49(31-36)45-13-8-10-17-56(45)63-57/h7-34H,1-6H3.
What are the key properties of 4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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 827.11 g/mol, XLogP of 17.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[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 170036546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).