4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane

C60H52BBrO2S2 — CID 159043844

IUPAC4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane
SMILESBrc1cccc2c1sc1ccccc12.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.[2H]C([2H])([2H])C1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C27H20S.C21H25BO2.C12H7BrS/c1-27(2)23-12-5-3-8-19(23)20-15-14-17(16-24(20)27)18-10-7-11-22-21-9-4-6-13-25(21)28-26(18)22;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3-16H,1-2H3;7-13H,1-6H3;1-7H/i1D3,2D3;1D3;
InChIKeyJWKHMBKVJQOIKL-ZMJULBLGSA-N
MW968.98 g/mol
LogP17.14
Rot. Bonds5

About 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane

4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane (PubChem CID 159043844) has the molecular formula C60H52BBrO2S2 and a molecular weight of 968.98 g/mol. Its IUPAC name is 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane
PubChem CID159043844
Molecular FormulaC60H52BBrO2S2
Molecular Weight968.98 g/mol
Exact Mass967.33
IUPAC Name4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane
SMILESBrc1cccc2c1sc1ccccc12.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.[2H]C([2H])([2H])C1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C27H20S.C21H25BO2.C12H7BrS/c1-27(2)23-12-5-3-8-19(23)20-15-14-17(16-24(20)27)18-10-7-11-22-21-9-4-6-13-25(21)28-26(18)22;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3-16H,1-2H3;7-13H,1-6H3;1-7H/i1D3,2D3;1D3;
InChIKeyJWKHMBKVJQOIKL-ZMJULBLGSA-N
XLogP17.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.98
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 145257234
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,2-dioxaborolane
CID 147965610
4-(5,9,9-trimethylfluoren-2-yl)dibenzothiophene
CID 146397266
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 149165820
2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463
2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163607314
2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 158014089
2-(10,10-dimethylindeno[1,2-b][1]benzothiol-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168815422
1,5-dibromonaphthalene;4-(9,9-dimethylfluoren-2-yl)-2-[4-[5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine;4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 159503680

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane (CID 159043844) is 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane is Brc1cccc2c1sc1ccccc12.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.[2H]C([2H])([2H])C1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane?
The InChIKey is JWKHMBKVJQOIKL-ZMJULBLGSA-N. The full InChI is InChI=1S/C27H20S.C21H25BO2.C12H7BrS/c1-27(2)23-12-5-3-8-19(23)20-15-14-17(16-24(20)27)18-10-7-11-22-21-9-4-6-13-25(21)28-26(18)22;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3-16H,1-2H3;7-13H,1-6H3;1-7H/i1D3,2D3;1D3;.
What are the key properties of 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane?
4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane has a molecular weight of 968.98 g/mol, XLogP of 17.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159043844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).