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

C50H70F4N2O2Ti — CID 19986403

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

bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+) (PubChem CID 19986403) has the molecular formula C50H70F4N2O2Ti and a molecular weight of 854.98 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+)
• PubChem CID: 19986403
• Molecular Formula: C50H70F4N2O2Ti
• Molecular Weight: 854.98 g/mol
• Exact Mass: 854.49
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+)
• SMILES: CCCCCCCCCCCC(=O)NCCc1ccc(F)[c-]c1F.CCCCCCCCCCCC(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
• InChI: InChI=1S/2C20H30F2NO.2C5H5.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-20(24)23-15-14-17-12-13-18(21)16-19(17)22;2*1-2-4-5-3-1;/h2*12-13H,2-11,14-15H2,1H3,(H,23,24);2*1-3H,4H2;/q4*-1;+4
• InChIKey: FCUFAXJZYKCRSK-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	2
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-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+)?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+) (CID 19986403) is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+).

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

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+) is CCCCCCCCCCCC(=O)NCCc1ccc(F)[c-]c1F.CCCCCCCCCCCC(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].

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

The InChIKey is FCUFAXJZYKCRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H30F2NO.2C5H5.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-20(24)23-15-14-17-12-13-18(21)16-19(17)22;2*1-2-4-5-3-1;/h2*12-13H,2-11,14-15H2,1H3,(H,23,24);2*1-3H,4H2;/q4*-1;+4.

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

bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+) has a molecular weight of 854.98 g/mol, XLogP of 13.30, 26 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-(2,4-difluorobenzene-3-id-1-yl)ethyl]dodecanamide);titanium(4+) is sourced from PubChem (CID 19986403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).