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

C30H20Br3F2NS3 — CID 139190605

IUPACtoluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine
SMILESCc1ccccc1.Fc1nc(Sc2ccccc2Br)c(F)c(Sc2ccccc2Br)c1Sc1ccccc1Br
InChIInChI=1S/C23H12Br3F2NS3.C7H8/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;1-7-5-3-2-4-6-7/h1-12H;2-6H,1H3
InChIKeyHZDXTAAWJVHUPD-UHFFFAOYSA-N
MW768.41 g/mol
LogP12.10
Rot. Bonds6

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

toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine (PubChem CID 139190605) has the molecular formula C30H20Br3F2NS3 and a molecular weight of 768.41 g/mol. Its IUPAC name is toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine.

Molecular Properties

Compound Nametoluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine
PubChem CID139190605
Molecular FormulaC30H20Br3F2NS3
Molecular Weight768.41 g/mol
Exact Mass764.83
IUPAC Nametoluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine
SMILESCc1ccccc1.Fc1nc(Sc2ccccc2Br)c(F)c(Sc2ccccc2Br)c1Sc1ccccc1Br
InChIInChI=1S/C23H12Br3F2NS3.C7H8/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;1-7-5-3-2-4-6-7/h1-12H;2-6H,1H3
InChIKeyHZDXTAAWJVHUPD-UHFFFAOYSA-N
XLogP12.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.41
LogP ≤ 512.10
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 toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine?
The IUPAC name of toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine (CID 139190605) is toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine.
What is the SMILES notation for toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine?
The canonical SMILES for toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine is Cc1ccccc1.Fc1nc(Sc2ccccc2Br)c(F)c(Sc2ccccc2Br)c1Sc1ccccc1Br.
What is the InChIKey of toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine?
The InChIKey is HZDXTAAWJVHUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Br3F2NS3.C7H8/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;1-7-5-3-2-4-6-7/h1-12H;2-6H,1H3.
What are the key properties of toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine?
toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine has a molecular weight of 768.41 g/mol, XLogP of 12.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for toluene;2,4,5-tris[(2-bromophenyl)sulfanyl]-3,6-difluoropyridine is sourced from PubChem (CID 139190605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).