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 154421542

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.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
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*1-5H;/q4*-1;+4
InChIKeyMJGYBFZLFSBJQC-UHFFFAOYSA-N
MW746.71 g/mol
LogP7.78
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 154421542) 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 CID154421542
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.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
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*1-5H;/q4*-1;+4
InChIKeyMJGYBFZLFSBJQC-UHFFFAOYSA-N
XLogP7.78
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 ≤ 57.78
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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Related Compounds

bis(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+)
CID 154421524
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CID 139795698
bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)
CID 141274212
2-amino-N-[2-(2-fluorophenyl)ethyl]-2-methylpentanamide;hydrochloride
CID 119688573
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide
CID 170100901
bis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+)
CID 19986477
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethylbutanamide
CID 132962553
2,2-dimethyl-3-propoxy-N-propylpropanamide
CID 164771846
2-amino-3,3,3-trifluoro-N-[2-(2-fluorophenyl)ethyl]-2-methylpropanamide
CID 79797317
2-hydroxy-2-methyl-N-(2-naphthalen-1-ylethyl)propanamide
CID 115178963
3-amino-N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethylpropanamide
CID 81484637
tert-butyl N-[2-[2-[[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167780378

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 154421542) 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.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.
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 MJGYBFZLFSBJQC-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*1-5H;/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 7.78, 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 154421542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).