hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide

C48H34N6O36Ti8 — CID 154703048

IUPAChexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide
SMILESNc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[OH-].[OH-].[OH-].[OH-].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/6C8H7NO4.4H2O.8O.8Ti/c6*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;;;;;;;;;;;;;;;;;;;/h6*1-3H,9H2,(H,10,11)(H,12,13);4*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;8*-2;8*+4/p-16
InChIKeyJMUQHBVQFASBBK-UHFFFAOYSA-A
MW1653.74 g/mol
LogP-13.70
Rot. Bonds12

About hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide

hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide (PubChem CID 154703048) has the molecular formula C48H34N6O36Ti8 and a molecular weight of 1653.74 g/mol. Its IUPAC name is hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide.

Molecular Properties

Compound Namehexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide
PubChem CID154703048
Molecular FormulaC48H34N6O36Ti8
Molecular Weight1653.74 g/mol
Exact Mass1653.68
IUPAC Namehexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide
SMILESNc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[OH-].[OH-].[OH-].[OH-].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/6C8H7NO4.4H2O.8O.8Ti/c6*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;;;;;;;;;;;;;;;;;;;/h6*1-3H,9H2,(H,10,11)(H,12,13);4*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;8*-2;8*+4/p-16
InChIKeyJMUQHBVQFASBBK-UHFFFAOYSA-A
XLogP-13.70
TPSA985.68 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.74
LogP ≤ 5-13.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Related Compounds

potassium 3,4-diaminobenzoate
CID 67545593
cesium 2-amino-4-hydroxybenzoate
CID 23687369
benzene;benzene-1,2,4-tricarboxylate
CID 19097982
azanium 2-amino-4-chlorobenzoate
CID 23030471
2-iodoterephthalate
CID 23436472
2-amino-4-(dihydroxyamino)benzoate
CID 163163035
disodium;4-carboxybenzene-1,3-dicarboxylate
CID 70295725
2-amino-4-methylsulfonylbenzoate
CID 6930952
benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)
CID 141107559
tris(naphthalene-2,6-dicarboxylate);bis(ruthenium(3+))
CID 175019109
magnesium naphthalene-2,6-dicarboxylate
CID 67200509
2-aminobenzoate
CID 5459842

Frequently Asked Questions

What is the IUPAC name of hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide?
The IUPAC name of hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide (CID 154703048) is hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide.
What is the SMILES notation for hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide?
The canonical SMILES for hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide is Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].Nc1cc(C(=O)[O-])ccc1C(=O)[O-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[OH-].[OH-].[OH-].[OH-].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide?
The InChIKey is JMUQHBVQFASBBK-UHFFFAOYSA-A. The full InChI is InChI=1S/6C8H7NO4.4H2O.8O.8Ti/c6*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;;;;;;;;;;;;;;;;;;;/h6*1-3H,9H2,(H,10,11)(H,12,13);4*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;8*-2;8*+4/p-16.
What are the key properties of hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide?
hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide has a molecular weight of 1653.74 g/mol, XLogP of -13.70, 12 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide is sourced from PubChem (CID 154703048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).