tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+))

C48H44N4O8S4Ti2 — CID 139128844

IUPACtetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+))
SMILES[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1ccc(S)cc1.[O-]c1ccc(S)cc1.[O-]c1ccc(S)cc1.[O-]c1ccc(S)cc1.[Ti+4].[Ti+4]
InChIInChI=1S/4C6H6NO.4C6H6OS.2Ti/c4*8-5-6-3-1-2-4-7-6;4*7-5-1-3-6(8)4-2-5;;/h4*1-4H,5H2;4*1-4,7-8H;;/q4*-1;;;;;2*+4/p-4
InChIKeyHZGCQBWKHMLEQT-UHFFFAOYSA-J
MW1028.90 g/mol
LogP3.96
Rot. Bonds4

About tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+))

tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+)) (PubChem CID 139128844) has the molecular formula C48H44N4O8S4Ti2 and a molecular weight of 1028.90 g/mol. Its IUPAC name is tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+)).

Molecular Properties

Compound Nametetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+))
PubChem CID139128844
Molecular FormulaC48H44N4O8S4Ti2
Molecular Weight1028.90 g/mol
Exact Mass1028.10
IUPAC Nametetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+))
SMILES[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1ccc(S)cc1.[O-]c1ccc(S)cc1.[O-]c1ccc(S)cc1.[O-]c1ccc(S)cc1.[Ti+4].[Ti+4]
InChIInChI=1S/4C6H6NO.4C6H6OS.2Ti/c4*8-5-6-3-1-2-4-7-6;4*7-5-1-3-6(8)4-2-5;;/h4*1-4H,5H2;4*1-4,7-8H;;/q4*-1;;;;;2*+4/p-4
InChIKeyHZGCQBWKHMLEQT-UHFFFAOYSA-J
XLogP3.96
TPSA236.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.90
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+))?
The IUPAC name of tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+)) (CID 139128844) is tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+)).
What is the SMILES notation for tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+))?
The canonical SMILES for tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+)) is [O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1ccc(S)cc1.[O-]c1ccc(S)cc1.[O-]c1ccc(S)cc1.[O-]c1ccc(S)cc1.[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+))?
The InChIKey is HZGCQBWKHMLEQT-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H6NO.4C6H6OS.2Ti/c4*8-5-6-3-1-2-4-7-6;4*7-5-1-3-6(8)4-2-5;;/h4*1-4H,5H2;4*1-4,7-8H;;/q4*-1;;;;;2*+4/p-4.
What are the key properties of tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+))?
tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+)) has a molecular weight of 1028.90 g/mol, XLogP of 3.96, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(pyridin-2-ylmethanolate);tetrakis(4-sulfanylphenolate);bis(titanium(4+)) is sourced from PubChem (CID 139128844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).