tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))

C68H100O30Ti6 — CID 139137674

IUPACtetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))
SMILESCC(C)OC(=O)c1ccccc1C(=O)[O-].CC(C)OC(=O)c1ccccc1C(=O)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1C(=O)[O-].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/2C11H12O4.2C8H6O4.10C3H7O.4O.6Ti/c2*1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13;2*9-7(10)5-3-1-2-4-6(5)8(11)12;10*1-3(2)4;;;;;;;;;;/h2*3-7H,1-2H3,(H,12,13);2*1-4H,(H,9,10)(H,11,12);10*3H,1-2H3;;;;;;;;;;/q;;;;10*-1;4*-2;6*+4/p-6
InChIKeyBOUJUKIWHLSHBL-UHFFFAOYSA-H
MW1684.72 g/mol
LogP-4.88
Rot. Bonds10

About tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))

tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+)) (PubChem CID 139137674) has the molecular formula C68H100O30Ti6 and a molecular weight of 1684.72 g/mol. Its IUPAC name is tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+)).

Molecular Properties

Compound Nametetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))
PubChem CID139137674
Molecular FormulaC68H100O30Ti6
Molecular Weight1684.72 g/mol
Exact Mass1684.32
IUPAC Nametetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))
SMILESCC(C)OC(=O)c1ccccc1C(=O)[O-].CC(C)OC(=O)c1ccccc1C(=O)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1C(=O)[O-].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/2C11H12O4.2C8H6O4.10C3H7O.4O.6Ti/c2*1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13;2*9-7(10)5-3-1-2-4-6(5)8(11)12;10*1-3(2)4;;;;;;;;;;/h2*3-7H,1-2H3,(H,12,13);2*1-4H,(H,9,10)(H,11,12);10*3H,1-2H3;;;;;;;;;;/q;;;;10*-1;4*-2;6*+4/p-6
InChIKeyBOUJUKIWHLSHBL-UHFFFAOYSA-H
XLogP-4.88
TPSA637.98 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001684.72
LogP ≤ 5-4.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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Frequently Asked Questions

What is the IUPAC name of tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))?
The IUPAC name of tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+)) (CID 139137674) is tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+)).
What is the SMILES notation for tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))?
The canonical SMILES for tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+)) is CC(C)OC(=O)c1ccccc1C(=O)[O-].CC(C)OC(=O)c1ccccc1C(=O)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1C(=O)[O-].[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 tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))?
The InChIKey is BOUJUKIWHLSHBL-UHFFFAOYSA-H. The full InChI is InChI=1S/2C11H12O4.2C8H6O4.10C3H7O.4O.6Ti/c2*1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13;2*9-7(10)5-3-1-2-4-6(5)8(11)12;10*1-3(2)4;;;;;;;;;;/h2*3-7H,1-2H3,(H,12,13);2*1-4H,(H,9,10)(H,11,12);10*3H,1-2H3;;;;;;;;;;/q;;;;10*-1;4*-2;6*+4/p-6.
What are the key properties of tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))?
tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+)) has a molecular weight of 1684.72 g/mol, XLogP of -4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+)) is sourced from PubChem (CID 139137674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).