bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))

C74H122N4O7Ti2 — CID 139165163

About bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))

bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) (PubChem CID 139165163) has the molecular formula C74H122N4O7Ti2 and a molecular weight of 1275.54 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)).

Molecular Properties

• Compound Name: bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
• PubChem CID: 139165163
• Molecular Formula: C74H122N4O7Ti2
• Molecular Weight: 1275.54 g/mol
• Exact Mass: 1274.83
• IUPAC Name: bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
• SMILES: CC(C)[O-].CC(C)[O-].CN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[O-2].[Ti+4].[Ti+4]
• InChI: InChI=1S/2C34H56N2O2.2C3H7O.O.2Ti/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-36(16-15-35(13)14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;2*1-3(2)4;;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;2*3H,1-2H3;;;/q;;2*-1;-2;2*+4/p-4
• InChIKey: BXLWVAXXYXVVIZ-UHFFFAOYSA-J
• XLogP: 12.56
• TPSA: 179.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1275.54
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))?

The IUPAC name of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) (CID 139165163) is bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)).

What is the SMILES notation for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))?

The canonical SMILES for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) is CC(C)[O-].CC(C)[O-].CN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[O-2].[Ti+4].[Ti+4].

What is the InChIKey of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))?

The InChIKey is BXLWVAXXYXVVIZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C34H56N2O2.2C3H7O.O.2Ti/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-36(16-15-35(13)14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;2*1-3(2)4;;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;2*3H,1-2H3;;;/q;;2*-1;-2;2*+4/p-4.

What are the key properties of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))?

bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) has a molecular weight of 1275.54 g/mol, XLogP of 12.56, 14 rotatable bonds, 0 hydrogen bond donors, and 10 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-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) is sourced from PubChem (CID 139165163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).