tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine)

C100H136Co2N12O16 — CID 139115964

IUPACtetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine)
SMILESC1CCCCC1.C1CCCCC1.CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].[Co+2].[Co+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C17H24N2O4.2C6H12.4C5H5N.2Co/c4*1-15(2,3)11-8-10(9-12(20)13(11)21)14-18(22)16(4,5)17(6,7)19(14)23;6*1-2-4-6-5-3-1;;/h4*8-9H,1-7H3,(H-,20,21);2*1-6H2;4*1-5H;;/q;;;;;;;;;;2*+2/p-4
InChIKeyYSOWVBHQFWVWRL-UHFFFAOYSA-J
MW1880.12 g/mol
LogP15.95
Rot. Bonds4

About tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine)

tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine) (PubChem CID 139115964) has the molecular formula C100H136Co2N12O16 and a molecular weight of 1880.12 g/mol. Its IUPAC name is tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine).

Molecular Properties

Compound Nametetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine)
PubChem CID139115964
Molecular FormulaC100H136Co2N12O16
Molecular Weight1880.12 g/mol
Exact Mass1878.89
IUPAC Nametetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine)
SMILESC1CCCCC1.C1CCCCC1.CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].[Co+2].[Co+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C17H24N2O4.2C6H12.4C5H5N.2Co/c4*1-15(2,3)11-8-10(9-12(20)13(11)21)14-18(22)16(4,5)17(6,7)19(14)23;6*1-2-4-6-5-3-1;;/h4*8-9H,1-7H3,(H-,20,21);2*1-6H2;4*1-5H;;/q;;;;;;;;;;2*+2/p-4
InChIKeyYSOWVBHQFWVWRL-UHFFFAOYSA-J
XLogP15.95
TPSA420.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.12
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine)?
The IUPAC name of tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine) (CID 139115964) is tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine).
What is the SMILES notation for tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine)?
The canonical SMILES for tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine) is C1CCCCC1.C1CCCCC1.CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].CC(C)(C)c1cc(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]2=O)cc([O-])c1[O-].[Co+2].[Co+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine)?
The InChIKey is YSOWVBHQFWVWRL-UHFFFAOYSA-J. The full InChI is InChI=1S/4C17H24N2O4.2C6H12.4C5H5N.2Co/c4*1-15(2,3)11-8-10(9-12(20)13(11)21)14-18(22)16(4,5)17(6,7)19(14)23;6*1-2-4-6-5-3-1;;/h4*8-9H,1-7H3,(H-,20,21);2*1-6H2;4*1-5H;;/q;;;;;;;;;;2*+2/p-4.
What are the key properties of tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine)?
tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine) has a molecular weight of 1880.12 g/mol, XLogP of 15.95, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-tert-butyl-5-(4,4,5,5-tetramethyl-1-oxido-3-oxoimidazole-1,3-diium-2-yl)benzene-1,2-diolate);bis(cobalt(2+));bis(cyclohexane);tetrakis(pyridine) is sourced from PubChem (CID 139115964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).