2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine

C23H12Br3F2NS3 — CID 53349975

IUPAC2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine
SMILESFc1nc(Sc2ccccc2Br)c(F)c(Sc2ccccc2Br)c1Sc1ccccc1Br
InChIInChI=1S/C23H12Br3F2NS3/c24-13-7-1-4-10-16(13)30-20-19(27)23(32-18-12-6-3-9-15(18)26)29-22(28)21(20)31-17-11-5-2-8-14(17)25/h1-12H
InChIKeyUZWXHUVCONCGTN-UHFFFAOYSA-N
MW676.27 g/mol
LogP10.10
Rot. Bonds6

About 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine

2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine (PubChem CID 53349975) has the molecular formula C23H12Br3F2NS3 and a molecular weight of 676.27 g/mol. Its IUPAC name is 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine.

Molecular Properties

Compound Name2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine
PubChem CID53349975
Molecular FormulaC23H12Br3F2NS3
Molecular Weight676.27 g/mol
Exact Mass672.77
IUPAC Name2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine
SMILESFc1nc(Sc2ccccc2Br)c(F)c(Sc2ccccc2Br)c1Sc1ccccc1Br
InChIInChI=1S/C23H12Br3F2NS3/c24-13-7-1-4-10-16(13)30-20-19(27)23(32-18-12-6-3-9-15(18)26)29-22(28)21(20)31-17-11-5-2-8-14(17)25/h1-12H
InChIKeyUZWXHUVCONCGTN-UHFFFAOYSA-N
XLogP10.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.27
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine?
The IUPAC name of 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine (CID 53349975) is 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine.
What is the SMILES notation for 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine?
The canonical SMILES for 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine is Fc1nc(Sc2ccccc2Br)c(F)c(Sc2ccccc2Br)c1Sc1ccccc1Br.
What is the InChIKey of 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine?
The InChIKey is UZWXHUVCONCGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Br3F2NS3/c24-13-7-1-4-10-16(13)30-20-19(27)23(32-18-12-6-3-9-15(18)26)29-22(28)21(20)31-17-11-5-2-8-14(17)25/h1-12H.
What are the key properties of 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine?
2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine has a molecular weight of 676.27 g/mol, XLogP of 10.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine is sourced from PubChem (CID 53349975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).