bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide

C72H100N4O4S4W2-12 — CID 139166365

About bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide

bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide (PubChem CID 139166365) has the molecular formula C72H100N4O4S4W2-12 and a molecular weight of 1581.56 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide.

Molecular Properties

• Compound Name: bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide
• PubChem CID: 139166365
• Molecular Formula: C72H100N4O4S4W2-12
• Molecular Weight: 1581.56 g/mol
• Exact Mass: 1580.57
• IUPAC Name: bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide
• SMILES: CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[S-2].[S-2].[S-2].[S-2].[W].[W]
• InChI: InChI=1S/2C36H52N2O2.4S.2W/c2*1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12;;;;;;/h2*13-20,39-40H,21-23H2,1-12H3;;;;;;/q;;4*-2;;/p-4
• InChIKey: ACAKCCZTGGLOHC-UHFFFAOYSA-J
• XLogP: 15.23
• TPSA: 124.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1581.56
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide?

The IUPAC name of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide (CID 139166365) is bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide.

What is the SMILES notation for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide?

The canonical SMILES for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide is CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[S-2].[S-2].[S-2].[S-2].[W].[W].

What is the InChIKey of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide?

The InChIKey is ACAKCCZTGGLOHC-UHFFFAOYSA-J. The full InChI is InChI=1S/2C36H52N2O2.4S.2W/c2*1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12;;;;;;/h2*13-20,39-40H,21-23H2,1-12H3;;;;;;/q;;4*-2;;/p-4.

What are the key properties of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide?

bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide has a molecular weight of 1581.56 g/mol, XLogP of 15.23, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide is sourced from PubChem (CID 139166365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).