bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

C28H30N2O4Ti — CID 139128840

IUPACbis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C8H10O.2C6H6NO.Ti/c2*1-6-4-3-5-7(2)8(6)9;2*8-5-6-3-1-2-4-7-6;/h2*3-5,9H,1-2H3;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyGOOBIIAILCMEBR-UHFFFAOYSA-L
MW506.43 g/mol
LogP2.64
Rot. Bonds2

About bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (PubChem CID 139128840) has the molecular formula C28H30N2O4Ti and a molecular weight of 506.43 g/mol. Its IUPAC name is bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+).

Molecular Properties

Compound Namebis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
PubChem CID139128840
Molecular FormulaC28H30N2O4Ti
Molecular Weight506.43 g/mol
Exact Mass506.17
IUPAC Namebis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C8H10O.2C6H6NO.Ti/c2*1-6-4-3-5-7(2)8(6)9;2*8-5-6-3-1-2-4-7-6;/h2*3-5,9H,1-2H3;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyGOOBIIAILCMEBR-UHFFFAOYSA-L
XLogP2.64
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 100943966
CID 100943966
CID 24202322
CID 24202322
CID 139039284
CID 139039284
CID 139041445
CID 139041445
CID 139041446
CID 139041446
CID 139063996
CID 139063996
CID 139066411
CID 139066411
CID 139128837
CID 139128837
CID 139128838
CID 139128838
CID 139128839
CID 139128839
CID 139128841
CID 139128841
CID 139130092
CID 139130092

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The IUPAC name of bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (CID 139128840) is bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+).
What is the SMILES notation for bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The canonical SMILES for bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].
What is the InChIKey of bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The InChIKey is GOOBIIAILCMEBR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H10O.2C6H6NO.Ti/c2*1-6-4-3-5-7(2)8(6)9;2*8-5-6-3-1-2-4-7-6;/h2*3-5,9H,1-2H3;2*1-4H,5H2;/q;;2*-1;+4/p-2.
What are the key properties of bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) has a molecular weight of 506.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is sourced from PubChem (CID 139128840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).