8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole

C38H28BBrFN — CID 160505181

IUPAC8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole
SMILESCC1(C)c2ccc(Br)cc2-c2ncccc21.FB1c2ccc(-c3ccccc3)cc2-c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C24H16BF.C14H12BrN/c26-25-23-13-11-19(17-7-3-1-4-8-17)15-21(23)22-16-20(12-14-24(22)25)18-9-5-2-6-10-18;1-14(2)11-6-5-9(15)8-10(11)13-12(14)4-3-7-16-13/h1-16H;3-8H,1-2H3
InChIKeyQSHOOAQETPVCHK-UHFFFAOYSA-N
MW608.36 g/mol
LogP9.23
Rot. Bonds2

About 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole

8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole (PubChem CID 160505181) has the molecular formula C38H28BBrFN and a molecular weight of 608.36 g/mol. Its IUPAC name is 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole.

Molecular Properties

Compound Name8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole
PubChem CID160505181
Molecular FormulaC38H28BBrFN
Molecular Weight608.36 g/mol
Exact Mass607.15
IUPAC Name8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole
SMILESCC1(C)c2ccc(Br)cc2-c2ncccc21.FB1c2ccc(-c3ccccc3)cc2-c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C24H16BF.C14H12BrN/c26-25-23-13-11-19(17-7-3-1-4-8-17)15-21(23)22-16-20(12-14-24(22)25)18-9-5-2-6-10-18;1-14(2)11-6-5-9(15)8-10(11)13-12(14)4-3-7-16-13/h1-16H;3-8H,1-2H3
InChIKeyQSHOOAQETPVCHK-UHFFFAOYSA-N
XLogP9.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.36
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-[4,6-bis(5,5-dimethylindeno[1,2-b]pyridin-8-yl)-1,3,5-triazin-2-yl]-5,5-dimethylindeno[1,2-b]pyridine
CID 59747246
5-fluoro-2,8-diphenylbenzo[b][1]benzoborole
CID 123279258
8-(5,5-diethylindeno[1,2-b]pyridin-2-yl)-2-[4-[2-(5,5-dimethylindeno[1,2-b]pyridin-8-yl)-5,5-dimethylindeno[1,2-b]pyridin-8-yl]phenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 59747283
2-[2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4-phenylphenyl]pyridine
CID 58880979
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
8-bromo-5,5-dimethylindeno[1,2-d]pyrimidine
CID 139524867
2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]pyridine
CID 153423472
2-[10-(9,9-dimethylfluoren-3-yl)-3-phenylanthracen-9-yl]pyrimidine
CID 59195756
2-[3-(9,9-dimethylfluoren-3-yl)-5-pyridin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 129292703
2-[7-[7-[9,9-dimethyl-2-(4-phenylphenyl)fluoren-3-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrimidine
CID 58880891
2-(9,9-dimethylfluoren-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 169262142
N-phenyl-4-(4-phenylphenyl)-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
CID 138462004

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole?
The IUPAC name of 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole (CID 160505181) is 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole.
What is the SMILES notation for 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole?
The canonical SMILES for 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole is CC1(C)c2ccc(Br)cc2-c2ncccc21.FB1c2ccc(-c3ccccc3)cc2-c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole?
The InChIKey is QSHOOAQETPVCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BF.C14H12BrN/c26-25-23-13-11-19(17-7-3-1-4-8-17)15-21(23)22-16-20(12-14-24(22)25)18-9-5-2-6-10-18;1-14(2)11-6-5-9(15)8-10(11)13-12(14)4-3-7-16-13/h1-16H;3-8H,1-2H3.
What are the key properties of 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole?
8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole has a molecular weight of 608.36 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5,5-dimethylindeno[1,2-b]pyridine;5-fluoro-2,8-diphenylbenzo[b][1]benzoborole is sourced from PubChem (CID 160505181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).