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

C40H50F4N2O2Ti — CID 19986531

IUPACbis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+)
SMILESCCCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.CCCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C15H20F2NO.2C5H5.Ti/c2*1-4-8-15(2,3)14(19)18-9-7-11-5-6-12(16)10-13(11)17;2*1-2-4-5-3-1;/h2*5-6H,4,7-9H2,1-3H3,(H,18,19);2*1-3H,4H2;/q4*-1;+4
InChIKeySQRQJOHIIXUCHQ-UHFFFAOYSA-N
MW714.71 g/mol
LogP9.11
Rot. Bonds12

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

bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+) (PubChem CID 19986531) has the molecular formula C40H50F4N2O2Ti and a molecular weight of 714.71 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+)
PubChem CID19986531
Molecular FormulaC40H50F4N2O2Ti
Molecular Weight714.71 g/mol
Exact Mass714.33
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+)
SMILESCCCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.CCCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C15H20F2NO.2C5H5.Ti/c2*1-4-8-15(2,3)14(19)18-9-7-11-5-6-12(16)10-13(11)17;2*1-2-4-5-3-1;/h2*5-6H,4,7-9H2,1-3H3,(H,18,19);2*1-3H,4H2;/q4*-1;+4
InChIKeySQRQJOHIIXUCHQ-UHFFFAOYSA-N
XLogP9.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.71
LogP ≤ 59.11
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-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+) (CID 19986531) is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+) is CCCC(C)(C)C(=O)NCCc1ccc(F)[c-]c1F.CCCC(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]-2,2-dimethylpentanamide);titanium(4+)?
The InChIKey is SQRQJOHIIXUCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H20F2NO.2C5H5.Ti/c2*1-4-8-15(2,3)14(19)18-9-7-11-5-6-12(16)10-13(11)17;2*1-2-4-5-3-1;/h2*5-6H,4,7-9H2,1-3H3,(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]-2,2-dimethylpentanamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+) has a molecular weight of 714.71 g/mol, XLogP of 9.11, 12 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-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2-dimethylpentanamide);titanium(4+) is sourced from PubChem (CID 19986531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).