carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid)

C16H23F9O6Ti-6 — CID 173293612

IUPACcarbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C5H5.3C2HF3O2.5CH3.Ti/c1-2-4-5-3-1;3*3-2(4,5)1(6)7;;;;;;/h1-3H,4H2;3*(H,6,7);5*1H3;/q-1;;;;5*-1;
InChIKeyLMFSYOOOISOSME-UHFFFAOYSA-N
MW530.20 g/mol
LogP5.45
Rot. Bonds

About carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid)

carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173293612) has the molecular formula C16H23F9O6Ti-6 and a molecular weight of 530.20 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid)
PubChem CID173293612
Molecular FormulaC16H23F9O6Ti-6
Molecular Weight530.20 g/mol
Exact Mass530.09
IUPAC Namecarbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C5H5.3C2HF3O2.5CH3.Ti/c1-2-4-5-3-1;3*3-2(4,5)1(6)7;;;;;;/h1-3H,4H2;3*(H,6,7);5*1H3;/q-1;;;;5*-1;
InChIKeyLMFSYOOOISOSME-UHFFFAOYSA-N
XLogP5.45
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.20
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid) (CID 173293612) is carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti].
What is the InChIKey of carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is LMFSYOOOISOSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.3C2HF3O2.5CH3.Ti/c1-2-4-5-3-1;3*3-2(4,5)1(6)7;;;;;;/h1-3H,4H2;3*(H,6,7);5*1H3;/q-1;;;;5*-1;.
What are the key properties of carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid)?
carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 530.20 g/mol, XLogP of 5.45, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;titanium;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173293612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).