bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride

C28H37Cl2NO2Ti-2 — CID 19351930

IUPACbis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride
SMILESCc1ccc(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.[Cl-].[Cl-].[Ti]=Cc1ccccn1
InChIInChI=1S/2C11H16O.C6H5N.2ClH.Ti/c2*1-8-5-6-10(12)9(7-8)11(2,3)4;1-6-4-2-3-5-7-6;;;/h2*5-7,12H,1-4H3;1-5H;2*1H;/p-2
InChIKeyWNLDWJJIJJNTGR-UHFFFAOYSA-L
MW538.38 g/mol
LogP0.78
Rot. Bonds1

About bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride

bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride (PubChem CID 19351930) has the molecular formula C28H37Cl2NO2Ti-2 and a molecular weight of 538.38 g/mol. Its IUPAC name is bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride.

Molecular Properties

Compound Namebis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride
PubChem CID19351930
Molecular FormulaC28H37Cl2NO2Ti-2
Molecular Weight538.38 g/mol
Exact Mass537.17
IUPAC Namebis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride
SMILESCc1ccc(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.[Cl-].[Cl-].[Ti]=Cc1ccccn1
InChIInChI=1S/2C11H16O.C6H5N.2ClH.Ti/c2*1-8-5-6-10(12)9(7-8)11(2,3)4;1-6-4-2-3-5-7-6;;;/h2*5-7,12H,1-4H3;1-5H;2*1H;/p-2
InChIKeyWNLDWJJIJJNTGR-UHFFFAOYSA-L
XLogP0.78
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride?
The IUPAC name of bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride (CID 19351930) is bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride.
What is the SMILES notation for bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride?
The canonical SMILES for bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride is Cc1ccc(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.[Cl-].[Cl-].[Ti]=Cc1ccccn1.
What is the InChIKey of bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride?
The InChIKey is WNLDWJJIJJNTGR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H16O.C6H5N.2ClH.Ti/c2*1-8-5-6-10(12)9(7-8)11(2,3)4;1-6-4-2-3-5-7-6;;;/h2*5-7,12H,1-4H3;1-5H;2*1H;/p-2.
What are the key properties of bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride?
bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride has a molecular weight of 538.38 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride is sourced from PubChem (CID 19351930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).