[4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite

C37H27BI2S2 — CID 174244084

IUPAC[4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite
SMILESCc1ccc(-c2ccc(B(c3ccc(-c4ccc(SI)cc4)cc3)c3ccc(-c4ccc(SI)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H27BI2S2/c1-26-2-4-27(5-3-26)28-6-16-33(17-7-28)38(34-18-8-29(9-19-34)31-12-22-36(41-39)23-13-31)35-20-10-30(11-21-35)32-14-24-37(42-40)25-15-32/h2-25H,1H3
InChIKeyWNLJDUXUTBIZMC-UHFFFAOYSA-N
MW800.38 g/mol
LogP10.40
Rot. Bonds8

About [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite

[4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite (PubChem CID 174244084) has the molecular formula C37H27BI2S2 and a molecular weight of 800.38 g/mol. Its IUPAC name is [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite.

Molecular Properties

Compound Name[4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite
PubChem CID174244084
Molecular FormulaC37H27BI2S2
Molecular Weight800.38 g/mol
Exact Mass799.97
IUPAC Name[4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite
SMILESCc1ccc(-c2ccc(B(c3ccc(-c4ccc(SI)cc4)cc3)c3ccc(-c4ccc(SI)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H27BI2S2/c1-26-2-4-27(5-3-26)28-6-16-33(17-7-28)38(34-18-8-29(9-19-34)31-12-22-36(41-39)23-13-31)35-20-10-30(11-21-35)32-14-24-37(42-40)25-15-32/h2-25H,1H3
InChIKeyWNLJDUXUTBIZMC-UHFFFAOYSA-N
XLogP10.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.38
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite?
The IUPAC name of [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite (CID 174244084) is [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite.
What is the SMILES notation for [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite?
The canonical SMILES for [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite is Cc1ccc(-c2ccc(B(c3ccc(-c4ccc(SI)cc4)cc3)c3ccc(-c4ccc(SI)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite?
The InChIKey is WNLJDUXUTBIZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27BI2S2/c1-26-2-4-27(5-3-26)28-6-16-33(17-7-28)38(34-18-8-29(9-19-34)31-12-22-36(41-39)23-13-31)35-20-10-30(11-21-35)32-14-24-37(42-40)25-15-32/h2-25H,1H3.
What are the key properties of [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite?
[4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite has a molecular weight of 800.38 g/mol, XLogP of 10.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(4-iodosulfanylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]boranyl]phenyl]phenyl] thiohypoiodite is sourced from PubChem (CID 174244084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).