2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium

C21H27Cl3NO2Ti — CID 5242456

IUPAC2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium
SMILESC1CCOC1.CC(C)(C)c1cccc(/C=N/c2ccccc2)c1O.Cl[Ti](Cl)Cl
InChIInChI=1S/C17H19NO.C4H8O.3ClH.Ti/c1-17(2,3)15-11-7-8-13(16(15)19)12-18-14-9-5-4-6-10-14;1-2-4-5-3-1;;;;/h4-12,19H,1-3H3;1-4H2;3*1H;/q;;;;;+3/p-3/b18-12+;;;;;
InChIKeyNGMMQOIKOCNDCL-UZTHEFBISA-K
MW479.68 g/mol
LogP7.30
Rot. Bonds2

About 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium

2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium (PubChem CID 5242456) has the molecular formula C21H27Cl3NO2Ti and a molecular weight of 479.68 g/mol. Its IUPAC name is 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium.

Molecular Properties

Compound Name2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium
PubChem CID5242456
Molecular FormulaC21H27Cl3NO2Ti
Molecular Weight479.68 g/mol
Exact Mass478.06
IUPAC Name2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium
SMILESC1CCOC1.CC(C)(C)c1cccc(/C=N/c2ccccc2)c1O.Cl[Ti](Cl)Cl
InChIInChI=1S/C17H19NO.C4H8O.3ClH.Ti/c1-17(2,3)15-11-7-8-13(16(15)19)12-18-14-9-5-4-6-10-14;1-2-4-5-3-1;;;;/h4-12,19H,1-3H3;1-4H2;3*1H;/q;;;;;+3/p-3/b18-12+;;;;;
InChIKeyNGMMQOIKOCNDCL-UZTHEFBISA-K
XLogP7.30
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium?
The IUPAC name of 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium (CID 5242456) is 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium.
What is the SMILES notation for 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium?
The canonical SMILES for 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium is C1CCOC1.CC(C)(C)c1cccc(/C=N/c2ccccc2)c1O.Cl[Ti](Cl)Cl.
What is the InChIKey of 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium?
The InChIKey is NGMMQOIKOCNDCL-UZTHEFBISA-K. The full InChI is InChI=1S/C17H19NO.C4H8O.3ClH.Ti/c1-17(2,3)15-11-7-8-13(16(15)19)12-18-14-9-5-4-6-10-14;1-2-4-5-3-1;;;;/h4-12,19H,1-3H3;1-4H2;3*1H;/q;;;;;+3/p-3/b18-12+;;;;;.
What are the key properties of 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium?
2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium has a molecular weight of 479.68 g/mol, XLogP of 7.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium is sourced from PubChem (CID 5242456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).