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

C32H34F4N2O2Ti — CID 19986505

IUPACbis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+)
SMILESCC(=O)NCCCc1ccc(F)[c-]c1F.CC(=O)NCCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H12F2NO.2C5H5.Ti/c2*1-8(15)14-6-2-3-9-4-5-10(12)7-11(9)13;2*1-2-4-5-3-1;/h2*4-5H,2-3,6H2,1H3,(H,14,15);2*1-3H,4H2;/q4*-1;+4
InChIKeyVNBQRWNAXKKCFM-UHFFFAOYSA-N
MW602.50 g/mol
LogP6.28
Rot. Bonds8

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

bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+) (PubChem CID 19986505) has the molecular formula C32H34F4N2O2Ti and a molecular weight of 602.50 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+)
PubChem CID19986505
Molecular FormulaC32H34F4N2O2Ti
Molecular Weight602.50 g/mol
Exact Mass602.20
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+)
SMILESCC(=O)NCCCc1ccc(F)[c-]c1F.CC(=O)NCCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H12F2NO.2C5H5.Ti/c2*1-8(15)14-6-2-3-9-4-5-10(12)7-11(9)13;2*1-2-4-5-3-1;/h2*4-5H,2-3,6H2,1H3,(H,14,15);2*1-3H,4H2;/q4*-1;+4
InChIKeyVNBQRWNAXKKCFM-UHFFFAOYSA-N
XLogP6.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+) (CID 19986505) is bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+) is CC(=O)NCCCc1ccc(F)[c-]c1F.CC(=O)NCCCc1ccc(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-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+)?
The InChIKey is VNBQRWNAXKKCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12F2NO.2C5H5.Ti/c2*1-8(15)14-6-2-3-9-4-5-10(12)7-11(9)13;2*1-2-4-5-3-1;/h2*4-5H,2-3,6H2,1H3,(H,14,15);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+) has a molecular weight of 602.50 g/mol, XLogP of 6.28, 8 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-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]acetamide);titanium(4+) is sourced from PubChem (CID 19986505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).