2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol

C59H54O3S2 — CID 20749740

About 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol

2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol (PubChem CID 20749740) has the molecular formula C59H54O3S2 and a molecular weight of 875.21 g/mol. Its IUPAC name is 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol.

Molecular Properties

• Compound Name: 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol
• PubChem CID: 20749740
• Molecular Formula: C59H54O3S2
• Molecular Weight: 875.21 g/mol
• Exact Mass: 874.35
• IUPAC Name: 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol
• SMILES: CC(C)(C)c1cc(Sc2ccccc2-c2cccc(-c3ccccc3)c2O)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(Sc3ccccc3-c3cccc(-c4ccccc4)c3O)c1O2
• InChI: InChI=1S/C59H54O3S2/c1-57(2,3)39-33-47-55(51(35-39)63-49-31-17-15-25-43(49)45-29-19-27-41(53(45)60)37-21-11-9-12-22-37)62-56-48(59(47,7)8)34-40(58(4,5)6)36-52(56)64-50-32-18-16-26-44(50)46-30-20-28-42(54(46)61)38-23-13-10-14-24-38/h9-36,60-61H,1-8H3
• InChIKey: KIRFJSBZRNXKHU-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.21
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol?

The IUPAC name of 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol (CID 20749740) is 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol.

What is the SMILES notation for 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol?

The canonical SMILES for 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol is CC(C)(C)c1cc(Sc2ccccc2-c2cccc(-c3ccccc3)c2O)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(Sc3ccccc3-c3cccc(-c4ccccc4)c3O)c1O2.

What is the InChIKey of 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol?

The InChIKey is KIRFJSBZRNXKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54O3S2/c1-57(2,3)39-33-47-55(51(35-39)63-49-31-17-15-25-43(49)45-29-19-27-41(53(45)60)37-21-11-9-12-22-37)62-56-48(59(47,7)8)34-40(58(4,5)6)36-52(56)64-50-32-18-16-26-44(50)46-30-20-28-42(54(46)61)38-23-13-10-14-24-38/h9-36,60-61H,1-8H3.

What are the key properties of 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol?

2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol has a molecular weight of 875.21 g/mol, XLogP of 17.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol is sourced from PubChem (CID 20749740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).