2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium

C18H10Br2ClS+ — CID 58952760

IUPAC2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
SMILESClc1ccc(-[s+]2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C18H10Br2ClS/c19-11-1-7-17-15(9-11)16-10-12(20)2-8-18(16)22(17)14-5-3-13(21)4-6-14/h1-10H/q+1
InChIKeyBUQZBTZYPSQRDC-UHFFFAOYSA-N
MW453.61 g/mol
LogP7.91
Rot. Bonds1

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

2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium (PubChem CID 58952760) has the molecular formula C18H10Br2ClS+ and a molecular weight of 453.61 g/mol. Its IUPAC name is 2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium.

Molecular Properties

Compound Name2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
PubChem CID58952760
Molecular FormulaC18H10Br2ClS+
Molecular Weight453.61 g/mol
Exact Mass450.86
IUPAC Name2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
SMILESClc1ccc(-[s+]2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C18H10Br2ClS/c19-11-1-7-17-15(9-11)16-10-12(20)2-8-18(16)22(17)14-5-3-13(21)4-6-14/h1-10H/q+1
InChIKeyBUQZBTZYPSQRDC-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium?
The IUPAC name of 2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium (CID 58952760) is 2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium.
What is the SMILES notation for 2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium?
The canonical SMILES for 2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium is Clc1ccc(-[s+]2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of 2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium?
The InChIKey is BUQZBTZYPSQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2ClS/c19-11-1-7-17-15(9-11)16-10-12(20)2-8-18(16)22(17)14-5-3-13(21)4-6-14/h1-10H/q+1.
What are the key properties of 2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium?
2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium has a molecular weight of 453.61 g/mol, XLogP of 7.91, 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-chlorophenyl)dibenzothiophen-5-ium is sourced from PubChem (CID 58952760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).