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

C26H22F4N2O2Ti — CID 154421265

IUPACbis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+)
SMILESCC(=O)Nc1ccc(F)[c-]c1F.CC(=O)Nc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C8H6F2NO.2C5H5.Ti/c2*1-5(12)11-8-3-2-6(9)4-7(8)10;2*1-2-4-5-3-1;/h2*2-3H,1H3,(H,11,12);2*1-5H;/q4*-1;+4
InChIKeyNJGPBERQEBIBRP-UHFFFAOYSA-N
MW518.33 g/mol
LogP6.26
Rot. Bonds2

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

bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+) (PubChem CID 154421265) has the molecular formula C26H22F4N2O2Ti and a molecular weight of 518.33 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+)
PubChem CID154421265
Molecular FormulaC26H22F4N2O2Ti
Molecular Weight518.33 g/mol
Exact Mass518.11
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+)
SMILESCC(=O)Nc1ccc(F)[c-]c1F.CC(=O)Nc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C8H6F2NO.2C5H5.Ti/c2*1-5(12)11-8-3-2-6(9)4-7(8)10;2*1-2-4-5-3-1;/h2*2-3H,1H3,(H,11,12);2*1-5H;/q4*-1;+4
InChIKeyNJGPBERQEBIBRP-UHFFFAOYSA-N
XLogP6.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.33
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+) (CID 154421265) is bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+) is CC(=O)Nc1ccc(F)[c-]c1F.CC(=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)acetamide);titanium(4+)?
The InChIKey is NJGPBERQEBIBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6F2NO.2C5H5.Ti/c2*1-5(12)11-8-3-2-6(9)4-7(8)10;2*1-2-4-5-3-1;/h2*2-3H,1H3,(H,11,12);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)acetamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)acetamide);titanium(4+) has a molecular weight of 518.33 g/mol, XLogP of 6.26, 2 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)acetamide);titanium(4+) is sourced from PubChem (CID 154421265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).