hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene

C68H82N6O24Ti6 — CID 139114225

IUPAChexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1ccccc1.Cc1ccccc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/2C7H8.6C6H5NO2.6C3H7O.6O.6Ti/c2*1-7-5-3-2-4-6-7;6*8-6(9)5-1-3-7-4-2-5;6*1-3(2)4;;;;;;;;;;;;/h2*2-6H,1H3;6*1-4H,(H,8,9);6*3H,1-2H3;;;;;;;;;;;;/q;;;;;;;;6*-1;6*-2;6*+4/p-6
InChIKeyKYNLFHDPERXILM-UHFFFAOYSA-H
MW1654.62 g/mol
LogP-1.54
Rot. Bonds6

About hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene

hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene (PubChem CID 139114225) has the molecular formula C68H82N6O24Ti6 and a molecular weight of 1654.62 g/mol. Its IUPAC name is hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene.

Molecular Properties

Compound Namehexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene
PubChem CID139114225
Molecular FormulaC68H82N6O24Ti6
Molecular Weight1654.62 g/mol
Exact Mass1654.23
IUPAC Namehexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1ccccc1.Cc1ccccc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/2C7H8.6C6H5NO2.6C3H7O.6O.6Ti/c2*1-7-5-3-2-4-6-7;6*8-6(9)5-1-3-7-4-2-5;6*1-3(2)4;;;;;;;;;;;;/h2*2-6H,1H3;6*1-4H,(H,8,9);6*3H,1-2H3;;;;;;;;;;;;/q;;;;;;;;6*-1;6*-2;6*+4/p-6
InChIKeyKYNLFHDPERXILM-UHFFFAOYSA-H
XLogP-1.54
TPSA627.48 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001654.62
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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Related Compounds

bis(propan-2-olate);terephthalate;titanium(4+)
CID 158702932
lithium;pyridine-4-carboxylate;dihydrate
CID 172830071
copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate
CID 139079434
dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)
CID 139063363
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
ethane;benzoate
CID 161103305
potassium;hydrogen carbonate;toluene
CID 174871430
ethane;benzoate
CID 90830280
dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate
CID 139048284
copper;bis(4-methylpyridine);diacetate
CID 139057295
dialuminum;tris(2-hydroxypropanoate);tribenzoate
CID 70022371
dimethyl(diphenyl)phosphanium benzoate
CID 18355987

Frequently Asked Questions

What is the IUPAC name of hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene?
The IUPAC name of hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene (CID 139114225) is hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene.
What is the SMILES notation for hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene?
The canonical SMILES for hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1ccccc1.Cc1ccccc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.O=C([O-])c1ccncc1.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene?
The InChIKey is KYNLFHDPERXILM-UHFFFAOYSA-H. The full InChI is InChI=1S/2C7H8.6C6H5NO2.6C3H7O.6O.6Ti/c2*1-7-5-3-2-4-6-7;6*8-6(9)5-1-3-7-4-2-5;6*1-3(2)4;;;;;;;;;;;;/h2*2-6H,1H3;6*1-4H,(H,8,9);6*3H,1-2H3;;;;;;;;;;;;/q;;;;;;;;6*-1;6*-2;6*+4/p-6.
What are the key properties of hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene?
hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene has a molecular weight of 1654.62 g/mol, XLogP of -1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene is sourced from PubChem (CID 139114225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).