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

C28H26F4N2O2Ti — CID 19986372

IUPACbis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+)
SMILESCC(=O)NCc1ccc(F)[c-]c1F.CC(=O)NCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C9H8F2NO.2C5H5.Ti/c2*1-6(13)12-5-7-2-3-8(10)4-9(7)11;2*1-2-4-5-3-1;/h2*2-3H,5H2,1H3,(H,12,13);2*1-3H,4H2;/q4*-1;+4
InChIKeyVFYILUINPGADJN-UHFFFAOYSA-N
MW546.39 g/mol
LogP5.41
Rot. Bonds4

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

bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+) (PubChem CID 19986372) has the molecular formula C28H26F4N2O2Ti and a molecular weight of 546.39 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+)
PubChem CID19986372
Molecular FormulaC28H26F4N2O2Ti
Molecular Weight546.39 g/mol
Exact Mass546.14
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+)
SMILESCC(=O)NCc1ccc(F)[c-]c1F.CC(=O)NCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C9H8F2NO.2C5H5.Ti/c2*1-6(13)12-5-7-2-3-8(10)4-9(7)11;2*1-2-4-5-3-1;/h2*2-3H,5H2,1H3,(H,12,13);2*1-3H,4H2;/q4*-1;+4
InChIKeyVFYILUINPGADJN-UHFFFAOYSA-N
XLogP5.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.39
LogP ≤ 55.41
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)methyl]acetamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+) (CID 19986372) is bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+) is CC(=O)NCc1ccc(F)[c-]c1F.CC(=O)NCc1ccc(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-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+)?
The InChIKey is VFYILUINPGADJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8F2NO.2C5H5.Ti/c2*1-6(13)12-5-7-2-3-8(10)4-9(7)11;2*1-2-4-5-3-1;/h2*2-3H,5H2,1H3,(H,12,13);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]acetamide);titanium(4+) has a molecular weight of 546.39 g/mol, XLogP of 5.41, 4 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)methyl]acetamide);titanium(4+) is sourced from PubChem (CID 19986372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).