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

C36H42F4N2O4Ti — CID 19986477

IUPACbis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+)
SMILESCC(C)COC(=O)NCCc1ccc(F)[c-]c1F.CC(C)COC(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C13H16F2NO2.2C5H5.Ti/c2*1-9(2)8-18-13(17)16-6-5-10-3-4-11(14)7-12(10)15;2*1-2-4-5-3-1;/h2*3-4,9H,5-6,8H2,1-2H3,(H,16,17);2*1-3H,4H2;/q4*-1;+4
InChIKeyAINGUCKGILZNCU-UHFFFAOYSA-N
MW690.60 g/mol
LogP7.99
Rot. Bonds10

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

bis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+) (PubChem CID 19986477) has the molecular formula C36H42F4N2O4Ti and a molecular weight of 690.60 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+)
PubChem CID19986477
Molecular FormulaC36H42F4N2O4Ti
Molecular Weight690.60 g/mol
Exact Mass690.26
IUPAC Namebis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+)
SMILESCC(C)COC(=O)NCCc1ccc(F)[c-]c1F.CC(C)COC(=O)NCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C13H16F2NO2.2C5H5.Ti/c2*1-9(2)8-18-13(17)16-6-5-10-3-4-11(14)7-12(10)15;2*1-2-4-5-3-1;/h2*3-4,9H,5-6,8H2,1-2H3,(H,16,17);2*1-3H,4H2;/q4*-1;+4
InChIKeyAINGUCKGILZNCU-UHFFFAOYSA-N
XLogP7.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.60
LogP ≤ 57.99
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(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+) (CID 19986477) is bis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+) is CC(C)COC(=O)NCCc1ccc(F)[c-]c1F.CC(C)COC(=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(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+)?
The InChIKey is AINGUCKGILZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16F2NO2.2C5H5.Ti/c2*1-9(2)8-18-13(17)16-6-5-10-3-4-11(14)7-12(10)15;2*1-2-4-5-3-1;/h2*3-4,9H,5-6,8H2,1-2H3,(H,16,17);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+) has a molecular weight of 690.60 g/mol, XLogP of 7.99, 10 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(2-methylpropyl N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]carbamate);titanium(4+) is sourced from PubChem (CID 19986477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).