ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+)

C62H52N2O5Ti — CID 139173205

IUPACethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+)
SMILESCCOCC.[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccccc2)c1[O-].[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccccc2)c1[O-].[Ti+4].c1ccncc1.c1ccncc1
InChIInChI=1S/2C24H18O2.2C5H5N.C4H10O.Ti/c2*25-23-19(17-9-3-1-4-10-17)13-7-15-21(23)22-16-8-14-20(24(22)26)18-11-5-2-6-12-18;2*1-2-4-6-5-3-1;1-3-5-4-2;/h2*1-16,25-26H;2*1-5H;3-4H2,1-2H3;/q;;;;;+4/p-4
InChIKeyCSTKBBSAGJFIHP-UHFFFAOYSA-J
MW952.97 g/mol
LogP12.87
Rot. Bonds8

About ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+)

ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+) (PubChem CID 139173205) has the molecular formula C62H52N2O5Ti and a molecular weight of 952.97 g/mol. Its IUPAC name is ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+).

Molecular Properties

Compound Nameethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+)
PubChem CID139173205
Molecular FormulaC62H52N2O5Ti
Molecular Weight952.97 g/mol
Exact Mass952.34
IUPAC Nameethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+)
SMILESCCOCC.[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccccc2)c1[O-].[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccccc2)c1[O-].[Ti+4].c1ccncc1.c1ccncc1
InChIInChI=1S/2C24H18O2.2C5H5N.C4H10O.Ti/c2*25-23-19(17-9-3-1-4-10-17)13-7-15-21(23)22-16-8-14-20(24(22)26)18-11-5-2-6-12-18;2*1-2-4-6-5-3-1;1-3-5-4-2;/h2*1-16,25-26H;2*1-5H;3-4H2,1-2H3;/q;;;;;+4/p-4
InChIKeyCSTKBBSAGJFIHP-UHFFFAOYSA-J
XLogP12.87
TPSA127.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.97
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+)?
The IUPAC name of ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+) (CID 139173205) is ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+).
What is the SMILES notation for ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+)?
The canonical SMILES for ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+) is CCOCC.[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccccc2)c1[O-].[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccccc2)c1[O-].[Ti+4].c1ccncc1.c1ccncc1.
What is the InChIKey of ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+)?
The InChIKey is CSTKBBSAGJFIHP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C24H18O2.2C5H5N.C4H10O.Ti/c2*25-23-19(17-9-3-1-4-10-17)13-7-15-21(23)22-16-8-14-20(24(22)26)18-11-5-2-6-12-18;2*1-2-4-6-5-3-1;1-3-5-4-2;/h2*1-16,25-26H;2*1-5H;3-4H2,1-2H3;/q;;;;;+4/p-4.
What are the key properties of ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+)?
ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+) has a molecular weight of 952.97 g/mol, XLogP of 12.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;bis(2-(2-oxido-3-phenylphenyl)-6-phenylphenolate);bis(pyridine);titanium(4+) is sourced from PubChem (CID 139173205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).