methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+)

C36H34NO2Ti — CID 168819349

IUPACmethanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+)
SMILESOc1ccccc1C1=N[C@H](c2ccccc2)CO1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3]
InChIInChI=1S/C15H13NO2.3C7H7.Ti/c17-14-9-5-4-8-12(14)15-16-13(10-18-15)11-6-2-1-3-7-11;3*1-7-5-3-2-4-6-7;/h1-9,13,17H,10H2;3*2-6H,1H2;/q;3*-1;+3/t13-;;;;/m0..../s1
InChIKeyNUZOILBIKDVVOY-AHJYMZSGSA-N
MW560.54 g/mol
LogP8.51
Rot. Bonds2

About methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+)

methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+) (PubChem CID 168819349) has the molecular formula C36H34NO2Ti and a molecular weight of 560.54 g/mol. Its IUPAC name is methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+).

Molecular Properties

Compound Namemethanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+)
PubChem CID168819349
Molecular FormulaC36H34NO2Ti
Molecular Weight560.54 g/mol
Exact Mass560.21
IUPAC Namemethanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+)
SMILESOc1ccccc1C1=N[C@H](c2ccccc2)CO1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3]
InChIInChI=1S/C15H13NO2.3C7H7.Ti/c17-14-9-5-4-8-12(14)15-16-13(10-18-15)11-6-2-1-3-7-11;3*1-7-5-3-2-4-6-7;/h1-9,13,17H,10H2;3*2-6H,1H2;/q;3*-1;+3/t13-;;;;/m0..../s1
InChIKeyNUZOILBIKDVVOY-AHJYMZSGSA-N
XLogP8.51
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 58.51
H-Bond Donors ≤ 51
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 methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+)?
The IUPAC name of methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+) (CID 168819349) is methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+).
What is the SMILES notation for methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+)?
The canonical SMILES for methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+) is Oc1ccccc1C1=N[C@H](c2ccccc2)CO1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3].
What is the InChIKey of methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+)?
The InChIKey is NUZOILBIKDVVOY-AHJYMZSGSA-N. The full InChI is InChI=1S/C15H13NO2.3C7H7.Ti/c17-14-9-5-4-8-12(14)15-16-13(10-18-15)11-6-2-1-3-7-11;3*1-7-5-3-2-4-6-7;/h1-9,13,17H,10H2;3*2-6H,1H2;/q;3*-1;+3/t13-;;;;/m0..../s1.
What are the key properties of methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+)?
methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+) has a molecular weight of 560.54 g/mol, XLogP of 8.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanidylbenzene;2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenol;titanium(3+) is sourced from PubChem (CID 168819349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).