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

C40H50F4N2O4Ti — CID 19986493

IUPACbis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+)
SMILESCCOCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.CCOCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C15H20F2NO2.2C5H5.Ti/c2*1-4-20-10-15(2,3)14(19)18-8-7-11-5-6-12(16)9-13(11)17;2*1-2-4-5-3-1;/h2*5-6H,4,7-8,10H2,1-3H3,(H,18,19);2*1-3H,4H2;/q4*-1;+4
InChIKeyCNMDKEDXUOEDOE-UHFFFAOYSA-N
MW746.71 g/mol
LogP7.58
Rot. Bonds14

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

bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+) (PubChem CID 19986493) has the molecular formula C40H50F4N2O4Ti and a molecular weight of 746.71 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+)
PubChem CID19986493
Molecular FormulaC40H50F4N2O4Ti
Molecular Weight746.71 g/mol
Exact Mass746.32
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+)
SMILESCCOCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.CCOCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C15H20F2NO2.2C5H5.Ti/c2*1-4-20-10-15(2,3)14(19)18-8-7-11-5-6-12(16)9-13(11)17;2*1-2-4-5-3-1;/h2*5-6H,4,7-8,10H2,1-3H3,(H,18,19);2*1-3H,4H2;/q4*-1;+4
InChIKeyCNMDKEDXUOEDOE-UHFFFAOYSA-N
XLogP7.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.71
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+) (CID 19986493) is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+) is CCOCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.CCOCC(C)(C)C(=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]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+)?
The InChIKey is CNMDKEDXUOEDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H20F2NO2.2C5H5.Ti/c2*1-4-20-10-15(2,3)14(19)18-8-7-11-5-6-12(16)9-13(11)17;2*1-2-4-5-3-1;/h2*5-6H,4,7-8,10H2,1-3H3,(H,18,19);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]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+) has a molecular weight of 746.71 g/mol, XLogP of 7.58, 14 rotatable bonds, 2 hydrogen bond donors, and 4 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]-3-ethoxy-2,2-dimethylpropanamide);titanium(4+) is sourced from PubChem (CID 19986493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).