octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate

C326H442N56O26Ti8 — CID 139045712

IUPACoctakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate
SMILESCCCCCC.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O.O.[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/16C15H18N3O.8C7H8.C6H14.8C2H6N.8CH3O.2H2O.8Ti/c16*1-18(2)15-12(6-4-8-14(15)19-3)10-16-11-13-7-5-9-17-13;8*1-7-5-3-2-4-6-7;1-3-5-6-4-2;8*1-3-2;8*1-2;;;;;;;;;;/h16*4-10H,11H2,1-3H3;8*2-6H,1H3;3-6H2,1-2H3;8*1-2H3;8*1H3;2*1H2;;;;;;;;/q16*-1;;;;;;;;;;16*-1;;;8*+4/b16*16-10-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyCGVZYSBHJPCANY-OOBOMRHTSA-N
MW5944.42 g/mol
LogP51.05
Rot. Bonds83

About octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate

octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate (PubChem CID 139045712) has the molecular formula C326H442N56O26Ti8 and a molecular weight of 5944.42 g/mol. Its IUPAC name is octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate.

Molecular Properties

Compound Nameoctakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate
PubChem CID139045712
Molecular FormulaC326H442N56O26Ti8
Molecular Weight5944.42 g/mol
Exact Mass5941.08
IUPAC Nameoctakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate
SMILESCCCCCC.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O.O.[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/16C15H18N3O.8C7H8.C6H14.8C2H6N.8CH3O.2H2O.8Ti/c16*1-18(2)15-12(6-4-8-14(15)19-3)10-16-11-13-7-5-9-17-13;8*1-7-5-3-2-4-6-7;1-3-5-6-4-2;8*1-3-2;8*1-2;;;;;;;;;;/h16*4-10H,11H2,1-3H3;8*2-6H,1H3;3-6H2,1-2H3;8*1-2H3;8*1H3;2*1H2;;;;;;;;/q16*-1;;;;;;;;;;16*-1;;;8*+4/b16*16-10-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyCGVZYSBHJPCANY-OOBOMRHTSA-N
XLogP51.05
TPSA983.16 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds83
Heavy Atoms416
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005944.42
LogP ≤ 551.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

Analyze octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate with MolForge

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Related Compounds

hexazinc;hexakis(1-(8-phenylmethoxyquinolin-2-yl)-N,N-bis(pyridin-2-ylmethyl)methanamine);dodecaperchlorate
CID 139127858

Frequently Asked Questions

What is the IUPAC name of octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate?
The IUPAC name of octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate (CID 139045712) is octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate.
What is the SMILES notation for octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate?
The canonical SMILES for octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate is CCCCCC.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.COc1cccc(/C=N\Cc2ccc[n-]2)c1N(C)C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].C[O-].Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O.O.[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate?
The InChIKey is CGVZYSBHJPCANY-OOBOMRHTSA-N. The full InChI is InChI=1S/16C15H18N3O.8C7H8.C6H14.8C2H6N.8CH3O.2H2O.8Ti/c16*1-18(2)15-12(6-4-8-14(15)19-3)10-16-11-13-7-5-9-17-13;8*1-7-5-3-2-4-6-7;1-3-5-6-4-2;8*1-3-2;8*1-2;;;;;;;;;;/h16*4-10H,11H2,1-3H3;8*2-6H,1H3;3-6H2,1-2H3;8*1-2H3;8*1H3;2*1H2;;;;;;;;/q16*-1;;;;;;;;;;16*-1;;;8*+4/b16*16-10-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate?
octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate has a molecular weight of 5944.42 g/mol, XLogP of 51.05, 83 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(dimethylazanide);hexane;methanolate;hexadecakis(2-methoxy-N,N-dimethyl-6-(pyrrol-1-id-2-ylmethyliminomethyl)aniline);octakis(titanium(4+));toluene;dihydrate is sourced from PubChem (CID 139045712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).