2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+)

C45H76N2O4Ti — CID 139050912

About 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+)

2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+) (PubChem CID 139050912) has the molecular formula C45H76N2O4Ti and a molecular weight of 756.98 g/mol. Its IUPAC name is 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+).

Molecular Properties

• Compound Name: 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+)
• PubChem CID: 139050912
• Molecular Formula: C45H76N2O4Ti
• Molecular Weight: 756.98 g/mol
• Exact Mass: 756.53
• IUPAC Name: 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+)
• SMILES: CC(C)[O-].CC(C)[O-].CCC(C)(C)c1cc(CN2CCCN(Cc3cc(C(C)(C)CC)cc(C(C)(C)CC)c3[O-])CC2)c([O-])c(C(C)(C)CC)c1.[Ti+4]
• InChI: InChI=1S/C39H64N2O2.2C3H7O.Ti/c1-13-36(5,6)30-22-28(34(42)32(24-30)38(9,10)15-3)26-40-18-17-19-41(21-20-40)27-29-23-31(37(7,8)14-2)25-33(35(29)43)39(11,12)16-4;2*1-3(2)4;/h22-25,42-43H,13-21,26-27H2,1-12H3;2*3H,1-2H3;/q;2*-1;+4/p-2
• InChIKey: KHVIIJFJAOAHAD-UHFFFAOYSA-L
• XLogP: 7.80
• TPSA: 98.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.98
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+)?

The IUPAC name of 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+) (CID 139050912) is 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+).

What is the SMILES notation for 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+)?

The canonical SMILES for 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].CCC(C)(C)c1cc(CN2CCCN(Cc3cc(C(C)(C)CC)cc(C(C)(C)CC)c3[O-])CC2)c([O-])c(C(C)(C)CC)c1.[Ti+4].

What is the InChIKey of 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+)?

The InChIKey is KHVIIJFJAOAHAD-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H64N2O2.2C3H7O.Ti/c1-13-36(5,6)30-22-28(34(42)32(24-30)38(9,10)15-3)26-40-18-17-19-41(21-20-40)27-29-23-31(37(7,8)14-2)25-33(35(29)43)39(11,12)16-4;2*1-3(2)4;/h22-25,42-43H,13-21,26-27H2,1-12H3;2*3H,1-2H3;/q;2*-1;+4/p-2.

What are the key properties of 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+)?

2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+) has a molecular weight of 756.98 g/mol, XLogP of 7.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3,5-bis(2-methylbutan-2-yl)-2-oxidophenyl]methyl]-1,4-diazepan-1-yl]methyl]-4,6-bis(2-methylbutan-2-yl)phenolate;bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 139050912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).