CID 66561816

C26H28O6Ti+2 — CID 66561816

IUPAC—
SMILESC[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.Cc1cc(C(=O)[O-])c(C)o1.Cc1cc(C(=O)[O-])c(C)o1.[Ti+4]
InChIInChI=1S/2C7H8O3.2C6H7.Ti/c2*1-4-3-6(7(8)9)5(2)10-4;2*1-6-4-2-3-5-6;/h2*3H,1-2H3,(H,8,9);2*2-5H,1H3;/q;;;;+4/p-2
InChIKeyJHKVAXVTDYPBSS-UHFFFAOYSA-L
MW484.37 g/mol
LogP3.34
Rot. Bonds2

About CID 66561816

CID 66561816 (PubChem CID 66561816) has the molecular formula C26H28O6Ti+2 and a molecular weight of 484.37 g/mol.

Molecular Properties

Compound NameCID 66561816
PubChem CID66561816
Molecular FormulaC26H28O6Ti+2
Molecular Weight484.37 g/mol
Exact Mass484.14
IUPAC Name—
SMILESC[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.Cc1cc(C(=O)[O-])c(C)o1.Cc1cc(C(=O)[O-])c(C)o1.[Ti+4]
InChIInChI=1S/2C7H8O3.2C6H7.Ti/c2*1-4-3-6(7(8)9)5(2)10-4;2*1-6-4-2-3-5-6;/h2*3H,1-2H3,(H,8,9);2*2-5H,1H3;/q;;;;+4/p-2
InChIKeyJHKVAXVTDYPBSS-UHFFFAOYSA-L
XLogP3.34
TPSA106.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 66561816?
The IUPAC name of CID 66561816 (CID 66561816) is not available.
What is the SMILES notation for CID 66561816?
The canonical SMILES for CID 66561816 is C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.Cc1cc(C(=O)[O-])c(C)o1.Cc1cc(C(=O)[O-])c(C)o1.[Ti+4].
What is the InChIKey of CID 66561816?
The InChIKey is JHKVAXVTDYPBSS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O3.2C6H7.Ti/c2*1-4-3-6(7(8)9)5(2)10-4;2*1-6-4-2-3-5-6;/h2*3H,1-2H3,(H,8,9);2*2-5H,1H3;/q;;;;+4/p-2.
What are the key properties of CID 66561816?
CID 66561816 has a molecular weight of 484.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66561816 is sourced from PubChem (CID 66561816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).