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

C32H34F4N2O2Ti — CID 19986409

IUPACbis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+)
SMILESCCC(=O)NCCc1ccc(F)[c-]c1F.CCC(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H12F2NO.2C5H5.Ti/c2*1-2-11(15)14-6-5-8-3-4-9(12)7-10(8)13;2*1-2-4-5-3-1;/h2*3-4H,2,5-6H2,1H3,(H,14,15);2*1-3H,4H2;/q4*-1;+4
InChIKeyCDQFVWWROYHFCM-UHFFFAOYSA-N
MW602.50 g/mol
LogP6.28
Rot. Bonds8

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

bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+) (PubChem CID 19986409) 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-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+)
PubChem CID19986409
Molecular FormulaC32H34F4N2O2Ti
Molecular Weight602.50 g/mol
Exact Mass602.20
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+)
SMILESCCC(=O)NCCc1ccc(F)[c-]c1F.CCC(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H12F2NO.2C5H5.Ti/c2*1-2-11(15)14-6-5-8-3-4-9(12)7-10(8)13;2*1-2-4-5-3-1;/h2*3-4H,2,5-6H2,1H3,(H,14,15);2*1-3H,4H2;/q4*-1;+4
InChIKeyCDQFVWWROYHFCM-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': '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]propanamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+) (CID 19986409) is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+) is CCC(=O)NCCc1ccc(F)[c-]c1F.CCC(=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]propanamide);titanium(4+)?
The InChIKey is CDQFVWWROYHFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12F2NO.2C5H5.Ti/c2*1-2-11(15)14-6-5-8-3-4-9(12)7-10(8)13;2*1-2-4-5-3-1;/h2*3-4H,2,5-6H2,1H3,(H,14,15);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);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-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]propanamide);titanium(4+) is sourced from PubChem (CID 19986409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).