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

C38H46F4N2O2Ti — CID 154426745

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

bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+) (PubChem CID 154426745) has the molecular formula C38H46F4N2O2Ti and a molecular weight of 686.66 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+)
• PubChem CID: 154426745
• Molecular Formula: C38H46F4N2O2Ti
• Molecular Weight: 686.66 g/mol
• Exact Mass: 686.30
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+)
• SMILES: CCCCC(CC)C(=O)Nc1ccc(F)[c-]c1F.CCCCC(CC)C(=O)Nc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
• InChI: InChI=1S/2C14H18F2NO.2C5H5.Ti/c2*1-3-5-6-10(4-2)14(18)17-13-8-7-11(15)9-12(13)16;2*1-2-4-5-3-1;/h2*7-8,10H,3-6H2,1-2H3,(H,17,18);2*1-5H;/q4*-1;+4
• InChIKey: QEDKANOVRMODCG-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.66
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-ethylhexanamide);titanium(4+)?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+) (CID 154426745) is bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+).

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

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+) is CCCCC(CC)C(=O)Nc1ccc(F)[c-]c1F.CCCCC(CC)C(=O)Nc1ccc(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)-2-ethylhexanamide);titanium(4+)?

The InChIKey is QEDKANOVRMODCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18F2NO.2C5H5.Ti/c2*1-3-5-6-10(4-2)14(18)17-13-8-7-11(15)9-12(13)16;2*1-2-4-5-3-1;/h2*7-8,10H,3-6H2,1-2H3,(H,17,18);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)-2-ethylhexanamide);titanium(4+)?

bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+) has a molecular weight of 686.66 g/mol, XLogP of 10.65, 12 rotatable bonds, 2 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)-2-ethylhexanamide);titanium(4+) is sourced from PubChem (CID 154426745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).