hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine)

C204H240Cd6N24O12 — CID 139058293

IUPAChexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine)
SMILESCC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C14H22O2.24C5H5N.6Cd/c6*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;24*1-2-4-6-5-3-1;;;;;;/h6*7-8,15-16H,1-6H3;24*1-5H;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*+2/p-12
InChIKeyQPVJNDJUOLNWQW-UHFFFAOYSA-B
MW3894.79 g/mol
LogP40.52
Rot. Bonds

About hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine)

hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine) (PubChem CID 139058293) has the molecular formula C204H240Cd6N24O12 and a molecular weight of 3894.79 g/mol. Its IUPAC name is hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine).

Molecular Properties

Compound Namehexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine)
PubChem CID139058293
Molecular FormulaC204H240Cd6N24O12
Molecular Weight3894.79 g/mol
Exact Mass3901.31
IUPAC Namehexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine)
SMILESCC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C14H22O2.24C5H5N.6Cd/c6*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;24*1-2-4-6-5-3-1;;;;;;/h6*7-8,15-16H,1-6H3;24*1-5H;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*+2/p-12
InChIKeyQPVJNDJUOLNWQW-UHFFFAOYSA-B
XLogP40.52
TPSA586.08 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003894.79
LogP ≤ 540.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine) with MolForge

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Related Compounds

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
Dizinc;bis(3-[[2-[(2,3-dioxidophenyl)methylideneamino]phenyl]iminomethyl]benzene-1,2-diolate);pentakis(pyridine);uranium(4+)
CID 139138224
Dizinc;bis(3-[4-[(2,3-dioxidophenyl)methylideneamino]butyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);uranium(4+)
CID 139138226
Dicopper;bis(3-[4-[(2,3-dioxidophenyl)methylideneamino]butyliminomethyl]benzene-1,2-diolate);bis(pyridine);uranium(4+)
CID 139138227
Tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))
CID 139155248
dizinc;3-[[2-[(2,3-dioxidophenyl)methylideneamino]-2-methylpropyl]iminomethyl]benzene-1,2-diolate;3-[[2-methyl-2-[(Z)-(5-oxido-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidylpropyl]iminomethyl]benzene-1,2-diolate;pentakis(pyridine);uranium(4+)
CID 139180848
Mo(O)(DBCat)2(ONC5H4CH3) . 1.5 C6H12
CID 139182661
Tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene
CID 139173110

Frequently Asked Questions

What is the IUPAC name of hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine)?
The IUPAC name of hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine) (CID 139058293) is hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine).
What is the SMILES notation for hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine)?
The canonical SMILES for hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine) is CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine)?
The InChIKey is QPVJNDJUOLNWQW-UHFFFAOYSA-B. The full InChI is InChI=1S/6C14H22O2.24C5H5N.6Cd/c6*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;24*1-2-4-6-5-3-1;;;;;;/h6*7-8,15-16H,1-6H3;24*1-5H;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*+2/p-12.
What are the key properties of hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine)?
hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine) has a molecular weight of 3894.79 g/mol, XLogP of 40.52, 0 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(cadmium(2+));hexakis(3,5-ditert-butylbenzene-1,2-diolate);(pyridine) is sourced from PubChem (CID 139058293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).