2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol

C44H34O2S2 — CID 20749719

IUPAC2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol
SMILESOc1c(-c2ccccc2)cccc1-c1ccccc1SCc1cccc(CSc2ccccc2-c2cccc(-c3ccccc3)c2O)c1
InChIInChI=1S/C44H34O2S2/c45-43-35(33-16-3-1-4-17-33)22-12-24-39(43)37-20-7-9-26-41(37)47-29-31-14-11-15-32(28-31)30-48-42-27-10-8-21-38(42)40-25-13-23-36(44(40)46)34-18-5-2-6-19-34/h1-28,45-46H,29-30H2
InChIKeyWCYXSECAFMVKCA-UHFFFAOYSA-N
MW658.89 g/mol
LogP12.35
Rot. Bonds10

About 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol

2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol (PubChem CID 20749719) has the molecular formula C44H34O2S2 and a molecular weight of 658.89 g/mol. Its IUPAC name is 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol.

Molecular Properties

Compound Name2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol
PubChem CID20749719
Molecular FormulaC44H34O2S2
Molecular Weight658.89 g/mol
Exact Mass658.20
IUPAC Name2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol
SMILESOc1c(-c2ccccc2)cccc1-c1ccccc1SCc1cccc(CSc2ccccc2-c2cccc(-c3ccccc3)c2O)c1
InChIInChI=1S/C44H34O2S2/c45-43-35(33-16-3-1-4-17-33)22-12-24-39(43)37-20-7-9-26-41(37)47-29-31-14-11-15-32(28-31)30-48-42-27-10-8-21-38(42)40-25-13-23-36(44(40)46)34-18-5-2-6-19-34/h1-28,45-46H,29-30H2
InChIKeyWCYXSECAFMVKCA-UHFFFAOYSA-N
XLogP12.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 512.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol?
The IUPAC name of 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol (CID 20749719) is 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol.
What is the SMILES notation for 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol?
The canonical SMILES for 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol is Oc1c(-c2ccccc2)cccc1-c1ccccc1SCc1cccc(CSc2ccccc2-c2cccc(-c3ccccc3)c2O)c1.
What is the InChIKey of 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol?
The InChIKey is WCYXSECAFMVKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O2S2/c45-43-35(33-16-3-1-4-17-33)22-12-24-39(43)37-20-7-9-26-41(37)47-29-31-14-11-15-32(28-31)30-48-42-27-10-8-21-38(42)40-25-13-23-36(44(40)46)34-18-5-2-6-19-34/h1-28,45-46H,29-30H2.
What are the key properties of 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol?
2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol has a molecular weight of 658.89 g/mol, XLogP of 12.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol is sourced from PubChem (CID 20749719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).