2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol

C41H61NO2S2 — CID 91339144

About 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol

2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol (PubChem CID 91339144) has the molecular formula C41H61NO2S2 and a molecular weight of 664.08 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol
• PubChem CID: 91339144
• Molecular Formula: C41H61NO2S2
• Molecular Weight: 664.08 g/mol
• Exact Mass: 663.41
• IUPAC Name: 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol
• SMILES: CN(C)c1ccc(CCOc2c(C(C)(C)C)cc(SC(C)(C)Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2C(C)(C)C)cc1
• InChI: InChI=1S/C41H61NO2S2/c1-37(2,3)31-23-29(24-32(35(31)43)38(4,5)6)45-41(13,14)46-30-25-33(39(7,8)9)36(34(26-30)40(10,11)12)44-22-21-27-17-19-28(20-18-27)42(15)16/h17-20,23-26,43H,21-22H2,1-16H3
• InChIKey: QGZLWIBZELSTKJ-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.08
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol (CID 91339144) is 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol is CN(C)c1ccc(CCOc2c(C(C)(C)C)cc(SC(C)(C)Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2C(C)(C)C)cc1.

What is the InChIKey of 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol?

The InChIKey is QGZLWIBZELSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61NO2S2/c1-37(2,3)31-23-29(24-32(35(31)43)38(4,5)6)45-41(13,14)46-30-25-33(39(7,8)9)36(34(26-30)40(10,11)12)44-22-21-27-17-19-28(20-18-27)42(15)16/h17-20,23-26,43H,21-22H2,1-16H3.

What are the key properties of 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol?

2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol has a molecular weight of 664.08 g/mol, XLogP of 11.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]sulfanylpropan-2-ylsulfanyl]phenol is sourced from PubChem (CID 91339144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).