bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+)

C48H66F4N2O2Ti — CID 154421276

About bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+)

bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+) (PubChem CID 154421276) has the molecular formula C48H66F4N2O2Ti and a molecular weight of 826.93 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+)
• PubChem CID: 154421276
• Molecular Formula: C48H66F4N2O2Ti
• Molecular Weight: 826.93 g/mol
• Exact Mass: 826.45
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+)
• SMILES: CCCCCCN(C(=O)C(C)(C)CCC)c1ccc(F)[c-]c1F.CCCCCCN(C(=O)C(C)(C)CCC)c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
• InChI: InChI=1S/2C19H28F2NO.2C5H5.Ti/c2*1-5-7-8-9-13-22(18(23)19(3,4)12-6-2)17-11-10-15(20)14-16(17)21;2*1-2-4-5-3-1;/h2*10-11H,5-9,12-13H2,1-4H3;2*1-5H;/q4*-1;+4
• InChIKey: KEAWHMRPLXWIMQ-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.93
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+)?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+) (CID 154421276) is bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+).

What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+)?

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

What is the InChIKey of bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+)?

The InChIKey is KEAWHMRPLXWIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H28F2NO.2C5H5.Ti/c2*1-5-7-8-9-13-22(18(23)19(3,4)12-6-2)17-11-10-15(20)14-16(17)21;2*1-2-4-5-3-1;/h2*10-11H,5-9,12-13H2,1-4H3;2*1-5H;/q4*-1;+4.

What are the key properties of bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+)?

bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+) has a molecular weight of 826.93 g/mol, XLogP of 13.82, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-N-hexyl-2,2-dimethylpentanamide);titanium(4+) is sourced from PubChem (CID 154421276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).