3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane

C37H26BBr3OS2 — CID 163964105

IUPAC3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane
SMILESBrc1ccc2c(c1)sc1cc(-c3ccccc3)ccc12.Brc1ccc2c(c1)sc1cc(Br)ccc12.C.O=Bc1ccccc1
InChIInChI=1S/C18H11BrS.C12H6Br2S.C6H5BO.CH4/c19-14-7-9-16-15-8-6-13(12-4-2-1-3-5-12)10-17(15)20-18(16)11-14;13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7;8-7-6-4-2-1-3-5-6;/h1-11H;1-6H;1-5H;1H4
InChIKeySKCYKSRDFZCCFK-UHFFFAOYSA-N
MW801.27 g/mol
LogP13.06
Rot. Bonds2

About 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane

3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane (PubChem CID 163964105) has the molecular formula C37H26BBr3OS2 and a molecular weight of 801.27 g/mol. Its IUPAC name is 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane.

Molecular Properties

Compound Name3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane
PubChem CID163964105
Molecular FormulaC37H26BBr3OS2
Molecular Weight801.27 g/mol
Exact Mass797.91
IUPAC Name3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane
SMILESBrc1ccc2c(c1)sc1cc(-c3ccccc3)ccc12.Brc1ccc2c(c1)sc1cc(Br)ccc12.C.O=Bc1ccccc1
InChIInChI=1S/C18H11BrS.C12H6Br2S.C6H5BO.CH4/c19-14-7-9-16-15-8-6-13(12-4-2-1-3-5-12)10-17(15)20-18(16)11-14;13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7;8-7-6-4-2-1-3-5-6;/h1-11H;1-6H;1-5H;1H4
InChIKeySKCYKSRDFZCCFK-UHFFFAOYSA-N
XLogP13.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.27
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-7-(4-iodophenyl)dibenzothiophene
CID 146300895
2-bromo-7-phenylthioxanthen-9-one
CID 123137766
7-bromo-2-(9-phenylphenanthren-2-yl)dibenzothiophene
CID 130452327
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274
2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 130250823
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639
3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene
CID 154329399
2-[7-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 166952939
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane?
The IUPAC name of 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane (CID 163964105) is 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane.
What is the SMILES notation for 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane?
The canonical SMILES for 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane is Brc1ccc2c(c1)sc1cc(-c3ccccc3)ccc12.Brc1ccc2c(c1)sc1cc(Br)ccc12.C.O=Bc1ccccc1.
What is the InChIKey of 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane?
The InChIKey is SKCYKSRDFZCCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrS.C12H6Br2S.C6H5BO.CH4/c19-14-7-9-16-15-8-6-13(12-4-2-1-3-5-12)10-17(15)20-18(16)11-14;13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7;8-7-6-4-2-1-3-5-6;/h1-11H;1-6H;1-5H;1H4.
What are the key properties of 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane?
3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane has a molecular weight of 801.27 g/mol, XLogP of 13.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-phenyldibenzothiophene;3,7-dibromodibenzothiophene;methane;oxo(phenyl)borane is sourced from PubChem (CID 163964105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).