2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride

C20H25Cl2NOTi — CID 175088591

IUPAC2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride
SMILESCC(C)c1ccccc1/N=C/c1cccc(C(C)(C)C)c1O.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C20H25NO.2ClH.Ti/c1-14(2)16-10-6-7-12-18(16)21-13-15-9-8-11-17(19(15)22)20(3,4)5;;;/h6-14,22H,1-5H3;2*1H;/q;;;+2/p-2/b21-13+;;;
InChIKeyGSQIYAZNZCTKOQ-MYZZGGKHSA-L
MW414.20 g/mol
LogP-0.43
Rot. Bonds3

About 2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride

2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride (PubChem CID 175088591) has the molecular formula C20H25Cl2NOTi and a molecular weight of 414.20 g/mol. Its IUPAC name is 2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride
PubChem CID175088591
Molecular FormulaC20H25Cl2NOTi
Molecular Weight414.20 g/mol
Exact Mass413.08
IUPAC Name2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride
SMILESCC(C)c1ccccc1/N=C/c1cccc(C(C)(C)C)c1O.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C20H25NO.2ClH.Ti/c1-14(2)16-10-6-7-12-18(16)21-13-15-9-8-11-17(19(15)22)20(3,4)5;;;/h6-14,22H,1-5H3;2*1H;/q;;;+2/p-2/b21-13+;;;
InChIKeyGSQIYAZNZCTKOQ-MYZZGGKHSA-L
XLogP-0.43
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride?
The IUPAC name of 2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride (CID 175088591) is 2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride is CC(C)c1ccccc1/N=C/c1cccc(C(C)(C)C)c1O.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of 2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride?
The InChIKey is GSQIYAZNZCTKOQ-MYZZGGKHSA-L. The full InChI is InChI=1S/C20H25NO.2ClH.Ti/c1-14(2)16-10-6-7-12-18(16)21-13-15-9-8-11-17(19(15)22)20(3,4)5;;;/h6-14,22H,1-5H3;2*1H;/q;;;+2/p-2/b21-13+;;;.
What are the key properties of 2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride?
2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride has a molecular weight of 414.20 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride is sourced from PubChem (CID 175088591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).