2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate

C19H13Br2F6PS — CID 162318846

IUPAC2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate
SMILESCc1ccc(-[s+]2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C19H13Br2S.F6P/c1-12-2-6-15(7-3-12)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22;1-7(2,3,4,5)6/h2-11H,1H3;/q+1;-1
InChIKeyFEBPNUUNYYEYLN-UHFFFAOYSA-N
MW578.15 g/mol
LogP10.95
Rot. Bonds1

About 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate

2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate (PubChem CID 162318846) has the molecular formula C19H13Br2F6PS and a molecular weight of 578.15 g/mol. Its IUPAC name is 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate.

Molecular Properties

Compound Name2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate
PubChem CID162318846
Molecular FormulaC19H13Br2F6PS
Molecular Weight578.15 g/mol
Exact Mass575.87
IUPAC Name2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate
SMILESCc1ccc(-[s+]2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C19H13Br2S.F6P/c1-12-2-6-15(7-3-12)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22;1-7(2,3,4,5)6/h2-11H,1H3;/q+1;-1
InChIKeyFEBPNUUNYYEYLN-UHFFFAOYSA-N
XLogP10.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.15
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
CID 58952760
2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
CID 58952809
1-bromo-4-methylbenzene;trihydrofluoride
CID 172815118
1,4-dibromo-2-(4-methylphenyl)benzene
CID 18458568
1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-methylphenyl)benzene
CID 132604288
5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium
CID 163823538
magnesium;1-bromo-4-methylbenzene;hydride
CID 173035021
1-bromo-4-methylbenzene;methylsulfinylmethane
CID 68778706
6-bromo-2-methylphenanthrene
CID 15159136
5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium
CID 58952765
1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane
CID 144877768
1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene
CID 159795233

Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate?
The IUPAC name of 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate (CID 162318846) is 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate.
What is the SMILES notation for 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate?
The canonical SMILES for 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate is Cc1ccc(-[s+]2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate?
The InChIKey is FEBPNUUNYYEYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2S.F6P/c1-12-2-6-15(7-3-12)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22;1-7(2,3,4,5)6/h2-11H,1H3;/q+1;-1.
What are the key properties of 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate?
2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate has a molecular weight of 578.15 g/mol, XLogP of 10.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate is sourced from PubChem (CID 162318846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).