decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))

C116H144O28Ti6 — CID 139141933

IUPACdecakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)[O-].CC(C)[O-].[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/10C11H14O2.2C3H7O.6O.6Ti/c10*1-11(2,3)9-6-4-8(5-7-9)10(12)13;2*1-3(2)4;;;;;;;;;;;;/h10*4-7H,1-3H3,(H,12,13);2*3H,1-2H3;;;;;;;;;;;;/q;;;;;;;;;;2*-1;6*-2;6*+4/p-10
InChIKeyFUNNRODJIXAUAF-UHFFFAOYSA-D
MW2273.60 g/mol
LogP12.26
Rot. Bonds10

About decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))

decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+)) (PubChem CID 139141933) has the molecular formula C116H144O28Ti6 and a molecular weight of 2273.60 g/mol. Its IUPAC name is decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+)).

Molecular Properties

Compound Namedecakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))
PubChem CID139141933
Molecular FormulaC116H144O28Ti6
Molecular Weight2273.60 g/mol
Exact Mass2272.67
IUPAC Namedecakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)[O-].CC(C)[O-].[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/10C11H14O2.2C3H7O.6O.6Ti/c10*1-11(2,3)9-6-4-8(5-7-9)10(12)13;2*1-3(2)4;;;;;;;;;;;;/h10*4-7H,1-3H3,(H,12,13);2*3H,1-2H3;;;;;;;;;;;;/q;;;;;;;;;;2*-1;6*-2;6*+4/p-10
InChIKeyFUNNRODJIXAUAF-UHFFFAOYSA-D
XLogP12.26
TPSA618.42 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002273.60
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Related Compounds

[Cu2(3,3'-(naphthalene-2,7-diyl)dibenzoate)2]2
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Tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate
CID 139129691
manganese;tris(manganese(3+));tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);tris(oxygen(2-));tetraacetate
CID 139134052
Tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
[Fe3(O2Cbiph)6(dme)2]
CID 139141516
Hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))
CID 139170860
cesium;tetrakis((Z)-1,3-bis(4-butylphenyl)-3-oxoprop-1-en-1-olate);europium(3+)
CID 139173724
Oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate
CID 139175137
Disodium;bis(holmium(3+));octabenzoate
CID 139181441
Disodium;bis(dysprosium(3+));octabenzoate
CID 139181442
4-(Triphenylmethyl)benzoic acid p-xylene clathrate
CID 139197830
Tetrakis(mu-4-tert-butylbenzoato)-kappa^4^O:O'; kappa^3^O,O':O';kappa^3^O:O,O'-bis[aqua(4-tert-butylbenzoato-kappa^2^O,O')(4-tert-butylbenzoic acid-kappaO)neodymium(III)]
CID 168310026

Frequently Asked Questions

What is the IUPAC name of decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))?
The IUPAC name of decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+)) (CID 139141933) is decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+)).
What is the SMILES notation for decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))?
The canonical SMILES for decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+)) is CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)[O-].CC(C)[O-].[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 decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))?
The InChIKey is FUNNRODJIXAUAF-UHFFFAOYSA-D. The full InChI is InChI=1S/10C11H14O2.2C3H7O.6O.6Ti/c10*1-11(2,3)9-6-4-8(5-7-9)10(12)13;2*1-3(2)4;;;;;;;;;;;;/h10*4-7H,1-3H3,(H,12,13);2*3H,1-2H3;;;;;;;;;;;;/q;;;;;;;;;;2*-1;6*-2;6*+4/p-10.
What are the key properties of decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))?
decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+)) has a molecular weight of 2273.60 g/mol, XLogP of 12.26, 10 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+)) is sourced from PubChem (CID 139141933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).