tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene

C140H168Cu4N8O8 — CID 139173110

IUPACtetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene
SMILESCC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/4C22H29NO.4C7H8.4C6H6NO.4Cu/c4*1-21(2,3)18-12-17(20(24)19(13-18)22(4,5)6)15-23-14-16-10-8-7-9-11-16;4*1-7-5-3-2-4-6-7;4*8-5-6-3-1-2-4-7-6;;;;/h4*7-13,15,24H,14H2,1-6H3;4*2-6H,1H3;4*1-4H,5H2;;;;/q;;;;;;;;4*-1;4*+2/p-4/b4*23-15+;;;;;;;;;;;;
InChIKeyLPVFFBJJOPRGPB-QBGZIWJTSA-J
MW2345.12 g/mol
LogP27.63
Rot. Bonds16

About tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene

tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene (PubChem CID 139173110) has the molecular formula C140H168Cu4N8O8 and a molecular weight of 2345.12 g/mol. Its IUPAC name is tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene.

Molecular Properties

Compound Nametetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene
PubChem CID139173110
Molecular FormulaC140H168Cu4N8O8
Molecular Weight2345.12 g/mol
Exact Mass2341.02
IUPAC Nametetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene
SMILESCC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/4C22H29NO.4C7H8.4C6H6NO.4Cu/c4*1-21(2,3)18-12-17(20(24)19(13-18)22(4,5)6)15-23-14-16-10-8-7-9-11-16;4*1-7-5-3-2-4-6-7;4*8-5-6-3-1-2-4-7-6;;;;/h4*7-13,15,24H,14H2,1-6H3;4*2-6H,1H3;4*1-4H,5H2;;;;/q;;;;;;;;4*-1;4*+2/p-4/b4*23-15+;;;;;;;;;;;;
InChIKeyLPVFFBJJOPRGPB-QBGZIWJTSA-J
XLogP27.63
TPSA285.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002345.12
LogP ≤ 527.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene?
The IUPAC name of tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene (CID 139173110) is tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene.
What is the SMILES notation for tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene?
The canonical SMILES for tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene is CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2ccccc2)c([O-])c(C(C)(C)C)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.
What is the InChIKey of tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene?
The InChIKey is LPVFFBJJOPRGPB-QBGZIWJTSA-J. The full InChI is InChI=1S/4C22H29NO.4C7H8.4C6H6NO.4Cu/c4*1-21(2,3)18-12-17(20(24)19(13-18)22(4,5)6)15-23-14-16-10-8-7-9-11-16;4*1-7-5-3-2-4-6-7;4*8-5-6-3-1-2-4-7-6;;;;/h4*7-13,15,24H,14H2,1-6H3;4*2-6H,1H3;4*1-4H,5H2;;;;/q;;;;;;;;4*-1;4*+2/p-4/b4*23-15+;;;;;;;;;;;;.
What are the key properties of tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene?
tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene has a molecular weight of 2345.12 g/mol, XLogP of 27.63, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(2-(benzyliminomethyl)-4,6-ditert-butylphenolate);tetrakis(pyridin-2-ylmethanolate);toluene is sourced from PubChem (CID 139173110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).