2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)

C52H71NO5Ti — CID 139126212

About 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)

2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+) (PubChem CID 139126212) has the molecular formula C52H71NO5Ti and a molecular weight of 838.01 g/mol. Its IUPAC name is 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+).

Molecular Properties

• Compound Name: 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)
• PubChem CID: 139126212
• Molecular Formula: C52H71NO5Ti
• Molecular Weight: 838.01 g/mol
• Exact Mass: 837.48
• IUPAC Name: 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)
• SMILES: CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-]c1ccccc[c+]1[O-].[Ti+4]
• InChI: InChI=1S/C45H69NO3.C7H6O2.Ti/c1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;8-6-4-2-1-3-5-7(6)9;/h19-24,47-49H,25-27H2,1-18H3;1-5,8H;/q;;+4/p-4
• InChIKey: YYZUNGOQATZKST-UHFFFAOYSA-J
• XLogP: 10.01
• TPSA: 118.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.01
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)?

The IUPAC name of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+) (CID 139126212) is 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+).

What is the SMILES notation for 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)?

The canonical SMILES for 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+) is CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-]c1ccccc[c+]1[O-].[Ti+4].

What is the InChIKey of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)?

The InChIKey is YYZUNGOQATZKST-UHFFFAOYSA-J. The full InChI is InChI=1S/C45H69NO3.C7H6O2.Ti/c1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;8-6-4-2-1-3-5-7(6)9;/h19-24,47-49H,25-27H2,1-18H3;1-5,8H;/q;;+4/p-4.

What are the key properties of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)?

2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+) has a molecular weight of 838.01 g/mol, XLogP of 10.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+) is sourced from PubChem (CID 139126212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).