1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H62B3BrO6 — CID 158362901

IUPAC1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)c2ccccc2-c2cccc(B3OC(C)(C)C(C)(C)O3)c21.CC1(C)c2ccccc2-c2cccc(Br)c21
InChIInChI=1S/C21H25BO2.C15H13Br.C12H24B2O4/c1-19(2)16-12-8-7-10-14(16)15-11-9-13-17(18(15)19)22-23-20(3,4)21(5,6)24-22;1-15(2)12-8-4-3-6-10(12)11-7-5-9-13(16)14(11)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-13H,1-6H3;3-9H,1-2H3;1-8H3
InChIKeyGTRKMFBPOGILIW-UHFFFAOYSA-N
MW847.36 g/mol
LogP11.30
Rot. Bonds2

About 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158362901) has the molecular formula C48H62B3BrO6 and a molecular weight of 847.36 g/mol. Its IUPAC name is 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158362901
Molecular FormulaC48H62B3BrO6
Molecular Weight847.36 g/mol
Exact Mass846.40
IUPAC Name1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)c2ccccc2-c2cccc(B3OC(C)(C)C(C)(C)O3)c21.CC1(C)c2ccccc2-c2cccc(Br)c21
InChIInChI=1S/C21H25BO2.C15H13Br.C12H24B2O4/c1-19(2)16-12-8-7-10-14(16)15-11-9-13-17(18(15)19)22-23-20(3,4)21(5,6)24-22;1-15(2)12-8-4-3-6-10(12)11-7-5-9-13(16)14(11)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-13H,1-6H3;3-9H,1-2H3;1-8H3
InChIKeyGTRKMFBPOGILIW-UHFFFAOYSA-N
XLogP11.30
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.36
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane
CID 157262612
1-bromo-9,9-dimethylfluorene;fluoro(diphenyl)borane
CID 158899890
1-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene]
CID 142567703
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169003526
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
8-bromo-9,9-dimethylindeno[2,1-c]pyridine
CID 139525003
ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;bis(spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158278910
2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146035032
2-(7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140892174
2-(9,9-dimethylfluoren-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 169262142
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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158362901) is 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)c2ccccc2-c2cccc(B3OC(C)(C)C(C)(C)O3)c21.CC1(C)c2ccccc2-c2cccc(Br)c21.
What is the InChIKey of 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is GTRKMFBPOGILIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BO2.C15H13Br.C12H24B2O4/c1-19(2)16-12-8-7-10-14(16)15-11-9-13-17(18(15)19)22-23-20(3,4)21(5,6)24-22;1-15(2)12-8-4-3-6-10(12)11-7-5-9-13(16)14(11)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-13H,1-6H3;3-9H,1-2H3;1-8H3.
What are the key properties of 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 847.36 g/mol, XLogP of 11.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158362901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).