tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+))

C150H212Cl12N8O12Ti4 — CID 139096122

About tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+))

tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+)) (PubChem CID 139096122) has the molecular formula C150H212Cl12N8O12Ti4 and a molecular weight of 2936.29 g/mol. Its IUPAC name is tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+)).

Molecular Properties

• Compound Name: tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+))
• PubChem CID: 139096122
• Molecular Formula: C150H212Cl12N8O12Ti4
• Molecular Weight: 2936.29 g/mol
• Exact Mass: 2929.04
• IUPAC Name: tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+))
• 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.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.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
• InChI: InChI=1S/4C36H52N2O2.6CH2Cl2.4O.4Ti/c4*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;6*2-1-3;;;;;;;;/h4*13-20,39-40H,21-23H2,1-12H3;6*1H2;;;;;;;;/q;;;;;;;;;;4*-2;4*+4/p-8
• InChIKey: CGWBHLGOOJDTMO-UHFFFAOYSA-F
• XLogP: 38.53
• TPSA: 363.00 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2936.29
LogP ≤ 5	38.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+))?

The IUPAC name of tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+)) (CID 139096122) is tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+)).

What is the SMILES notation for tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+))?

The canonical SMILES for tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+)) 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.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.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].

What is the InChIKey of tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+))?

The InChIKey is CGWBHLGOOJDTMO-UHFFFAOYSA-F. The full InChI is InChI=1S/4C36H52N2O2.6CH2Cl2.4O.4Ti/c4*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;6*2-1-3;;;;;;;;/h4*13-20,39-40H,21-23H2,1-12H3;6*1H2;;;;;;;;/q;;;;;;;;;;4*-2;4*+4/p-8.

What are the key properties of tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+))?

tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+)) has a molecular weight of 2936.29 g/mol, XLogP of 38.53, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexakis(dichloromethane);tetrakis(oxygen(2-));tetrakis(titanium(4+)) is sourced from PubChem (CID 139096122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).