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

C100H92Cl12N8O28Ti10 — CID 139168551

IUPACoctakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+))
SMILESCc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[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]
InChIInChI=1S/8C6H7N.8C6H6O2.4CHCl3.12O.10Ti/c8*1-6-2-4-7-5-3-6;8*7-5-3-1-2-4-6(5)8;4*2-1(3)4;;;;;;;;;;;;;;;;;;;;;;/h8*2-5H,1H3;8*1-4,7-8H;4*1H;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;12*-2;10*+4/p-16
InChIKeyIUMMYWSROGJYAF-UHFFFAOYSA-A
MW2757.97 g/mol
LogP16.29
Rot. Bonds

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

octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+)) (PubChem CID 139168551) has the molecular formula C100H92Cl12N8O28Ti10 and a molecular weight of 2757.97 g/mol. Its IUPAC name is octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+)).

Molecular Properties

Compound Nameoctakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+))
PubChem CID139168551
Molecular FormulaC100H92Cl12N8O28Ti10
Molecular Weight2757.97 g/mol
Exact Mass2751.71
IUPAC Nameoctakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+))
SMILESCc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[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]
InChIInChI=1S/8C6H7N.8C6H6O2.4CHCl3.12O.10Ti/c8*1-6-2-4-7-5-3-6;8*7-5-3-1-2-4-6(5)8;4*2-1(3)4;;;;;;;;;;;;;;;;;;;;;;/h8*2-5H,1H3;8*1-4,7-8H;4*1H;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;12*-2;10*+4/p-16
InChIKeyIUMMYWSROGJYAF-UHFFFAOYSA-A
XLogP16.29
TPSA814.08 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002757.97
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+))?
The IUPAC name of octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+)) (CID 139168551) is octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+)).
What is the SMILES notation for octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+))?
The canonical SMILES for octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+)) is Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[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].
What is the InChIKey of octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+))?
The InChIKey is IUMMYWSROGJYAF-UHFFFAOYSA-A. The full InChI is InChI=1S/8C6H7N.8C6H6O2.4CHCl3.12O.10Ti/c8*1-6-2-4-7-5-3-6;8*7-5-3-1-2-4-6(5)8;4*2-1(3)4;;;;;;;;;;;;;;;;;;;;;;/h8*2-5H,1H3;8*1-4,7-8H;4*1H;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;12*-2;10*+4/p-16.
What are the key properties of octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+))?
octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+)) has a molecular weight of 2757.97 g/mol, XLogP of 16.29, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+)) is sourced from PubChem (CID 139168551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).