3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene

C30H18BrOPS2 — CID 169086317

IUPAC3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene
SMILESO=P(c1ccc(Br)cc1)(c1ccc2c(c1)sc1ccccc12)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C30H18BrOPS2/c31-19-9-11-20(12-10-19)33(32,21-13-15-25-23-5-1-3-7-27(23)34-29(25)17-21)22-14-16-26-24-6-2-4-8-28(24)35-30(26)18-22/h1-18H
InChIKeyAVLSNKGOZXCKRE-UHFFFAOYSA-N
MW569.49 g/mol
LogP8.82
Rot. Bonds3

About 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene

3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene (PubChem CID 169086317) has the molecular formula C30H18BrOPS2 and a molecular weight of 569.49 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene.

Molecular Properties

Compound Name3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene
PubChem CID169086317
Molecular FormulaC30H18BrOPS2
Molecular Weight569.49 g/mol
Exact Mass567.97
IUPAC Name3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene
SMILESO=P(c1ccc(Br)cc1)(c1ccc2c(c1)sc1ccccc12)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C30H18BrOPS2/c31-19-9-11-20(12-10-19)33(32,21-13-15-25-23-5-1-3-7-27(23)34-29(25)17-21)22-14-16-26-24-6-2-4-8-28(24)35-30(26)18-22/h1-18H
InChIKeyAVLSNKGOZXCKRE-UHFFFAOYSA-N
XLogP8.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene?
The IUPAC name of 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene (CID 169086317) is 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene.
What is the SMILES notation for 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene?
The canonical SMILES for 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene is O=P(c1ccc(Br)cc1)(c1ccc2c(c1)sc1ccccc12)c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene?
The InChIKey is AVLSNKGOZXCKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrOPS2/c31-19-9-11-20(12-10-19)33(32,21-13-15-25-23-5-1-3-7-27(23)34-29(25)17-21)22-14-16-26-24-6-2-4-8-28(24)35-30(26)18-22/h1-18H.
What are the key properties of 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene?
3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene has a molecular weight of 569.49 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene is sourced from PubChem (CID 169086317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).