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

C32H28F10N2O2Ti — CID 87443500

IUPACbis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+)
SMILESCCC(NC(=O)C(F)(F)F)c1ccc(F)[c-]c1F.CCC(NC(=O)C(F)(F)F)c1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H9F5NO.2C5H5.Ti/c2*1-2-9(17-10(18)11(14,15)16)7-4-3-6(12)5-8(7)13;2*1-2-4-5-3-1;/h2*3-4,9H,2H2,1H3,(H,17,18);2*1-3H,4H2;/q4*-1;+4
InChIKeyZSBUEUBMQHLRDF-UHFFFAOYSA-N
MW710.44 g/mol
LogP8.40
Rot. Bonds6

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

bis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+) (PubChem CID 87443500) has the molecular formula C32H28F10N2O2Ti and a molecular weight of 710.44 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+)
PubChem CID87443500
Molecular FormulaC32H28F10N2O2Ti
Molecular Weight710.44 g/mol
Exact Mass710.15
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+)
SMILESCCC(NC(=O)C(F)(F)F)c1ccc(F)[c-]c1F.CCC(NC(=O)C(F)(F)F)c1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H9F5NO.2C5H5.Ti/c2*1-2-9(17-10(18)11(14,15)16)7-4-3-6(12)5-8(7)13;2*1-2-4-5-3-1;/h2*3-4,9H,2H2,1H3,(H,17,18);2*1-3H,4H2;/q4*-1;+4
InChIKeyZSBUEUBMQHLRDF-UHFFFAOYSA-N
XLogP8.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.44
LogP ≤ 58.40
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-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+) (CID 87443500) is bis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+) is CCC(NC(=O)C(F)(F)F)c1ccc(F)[c-]c1F.CCC(NC(=O)C(F)(F)F)c1ccc(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-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+)?
The InChIKey is ZSBUEUBMQHLRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9F5NO.2C5H5.Ti/c2*1-2-9(17-10(18)11(14,15)16)7-4-3-6(12)5-8(7)13;2*1-2-4-5-3-1;/h2*3-4,9H,2H2,1H3,(H,17,18);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+) has a molecular weight of 710.44 g/mol, XLogP of 8.40, 6 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-[1-(2,4-difluorobenzene-3-id-1-yl)propyl]-2,2,2-trifluoroacetamide);titanium(4+) is sourced from PubChem (CID 87443500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).