octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))

C118H102N14O28Ti10 — CID 139163525

IUPACoctakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))
SMILES[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/8C6H6O2.14C5H5N.12O.10Ti/c8*7-5-3-1-2-4-6(5)8;14*1-2-4-6-5-3-1;;;;;;;;;;;;;;;;;;;;;;/h8*1-4,7-8H;14*1-5H;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;12*-2;10*+4/p-16
InChIKeyVOZMTRWOHQYJSA-UHFFFAOYSA-A
MW2642.85 g/mol
LogP12.36
Rot. Bonds

About octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))

octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+)) (PubChem CID 139163525) has the molecular formula C118H102N14O28Ti10 and a molecular weight of 2642.85 g/mol. Its IUPAC name is octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+)).

Molecular Properties

Compound Nameoctakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))
PubChem CID139163525
Molecular FormulaC118H102N14O28Ti10
Molecular Weight2642.85 g/mol
Exact Mass2642.18
IUPAC Nameoctakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))
SMILES[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/8C6H6O2.14C5H5N.12O.10Ti/c8*7-5-3-1-2-4-6(5)8;14*1-2-4-6-5-3-1;;;;;;;;;;;;;;;;;;;;;;/h8*1-4,7-8H;14*1-5H;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;12*-2;10*+4/p-16
InChIKeyVOZMTRWOHQYJSA-UHFFFAOYSA-A
XLogP12.36
TPSA891.42 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002642.85
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))?
The IUPAC name of octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+)) (CID 139163525) is octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+)).
What is the SMILES notation for octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))?
The canonical SMILES for octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+)) is [O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))?
The InChIKey is VOZMTRWOHQYJSA-UHFFFAOYSA-A. The full InChI is InChI=1S/8C6H6O2.14C5H5N.12O.10Ti/c8*7-5-3-1-2-4-6(5)8;14*1-2-4-6-5-3-1;;;;;;;;;;;;;;;;;;;;;;/h8*1-4,7-8H;14*1-5H;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;12*-2;10*+4/p-16.
What are the key properties of octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))?
octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+)) has a molecular weight of 2642.85 g/mol, XLogP of 12.36, 0 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+)) is sourced from PubChem (CID 139163525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).