bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)

C52H58F4N2O6Ti — CID 141274212

About bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)

bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) (PubChem CID 141274212) has the molecular formula C52H58F4N2O6Ti and a molecular weight of 930.90 g/mol. Its IUPAC name is bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+).

Molecular Properties

• Compound Name: bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)
• PubChem CID: 141274212
• Molecular Formula: C52H58F4N2O6Ti
• Molecular Weight: 930.90 g/mol
• Exact Mass: 930.37
• IUPAC Name: bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)
• SMILES: CCCCOCCOCCN(C(=O)c1ccccc1)c1ccc(F)[c-]c1F.CCCCOCCOCCN(C(=O)c1ccccc1)c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
• InChI: InChI=1S/2C21H24F2NO3.2C5H5.Ti/c2*1-2-3-12-26-14-15-27-13-11-24(20-10-9-18(22)16-19(20)23)21(25)17-7-5-4-6-8-17;2*1-2-4-5-3-1;/h2*4-10H,2-3,11-15H2,1H3;2*1-5H;/q4*-1;+4
• InChIKey: AVYUPJQCOVWZLA-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.90
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)?

The IUPAC name of bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) (CID 141274212) is bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+).

What is the SMILES notation for bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)?

The canonical SMILES for bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) is CCCCOCCOCCN(C(=O)c1ccccc1)c1ccc(F)[c-]c1F.CCCCOCCOCCN(C(=O)c1ccccc1)c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.

What is the InChIKey of bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)?

The InChIKey is AVYUPJQCOVWZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24F2NO3.2C5H5.Ti/c2*1-2-3-12-26-14-15-27-13-11-24(20-10-9-18(22)16-19(20)23)21(25)17-7-5-4-6-8-17;2*1-2-4-5-3-1;/h2*4-10H,2-3,11-15H2,1H3;2*1-5H;/q4*-1;+4.

What are the key properties of bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)?

bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) has a molecular weight of 930.90 g/mol, XLogP of 11.30, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) is sourced from PubChem (CID 141274212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).