copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate

C57H51CuN4O3 — CID 139138683

IUPACcopper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate
SMILESCC(C)(c1ccc(O)cc1)c1ccc([C@](C)(c2ccc([O-])cc2)c2ccc(O)cc2)cc1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+]
InChIInChI=1S/C29H28O3.2C14H12N2.Cu/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h4-19,30-32H,1-3H3;2*3-8H,1-2H3;/q;;;+1/p-1
InChIKeyHARMVWXQNQCWDR-UHFFFAOYSA-M
MW903.61 g/mol
LogP12.65
Rot. Bonds5

About copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate

copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate (PubChem CID 139138683) has the molecular formula C57H51CuN4O3 and a molecular weight of 903.61 g/mol. Its IUPAC name is copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate.

Molecular Properties

Compound Namecopper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate
PubChem CID139138683
Molecular FormulaC57H51CuN4O3
Molecular Weight903.61 g/mol
Exact Mass902.33
IUPAC Namecopper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate
SMILESCC(C)(c1ccc(O)cc1)c1ccc([C@](C)(c2ccc([O-])cc2)c2ccc(O)cc2)cc1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+]
InChIInChI=1S/C29H28O3.2C14H12N2.Cu/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h4-19,30-32H,1-3H3;2*3-8H,1-2H3;/q;;;+1/p-1
InChIKeyHARMVWXQNQCWDR-UHFFFAOYSA-M
XLogP12.65
TPSA115.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.61
LogP ≤ 512.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate 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 copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate?
The IUPAC name of copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate (CID 139138683) is copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate.
What is the SMILES notation for copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate?
The canonical SMILES for copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate is CC(C)(c1ccc(O)cc1)c1ccc([C@](C)(c2ccc([O-])cc2)c2ccc(O)cc2)cc1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].
What is the InChIKey of copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate?
The InChIKey is HARMVWXQNQCWDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28O3.2C14H12N2.Cu/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h4-19,30-32H,1-3H3;2*3-8H,1-2H3;/q;;;+1/p-1.
What are the key properties of copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate?
copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate has a molecular weight of 903.61 g/mol, XLogP of 12.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1R)-1-(4-hydroxyphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]phenolate is sourced from PubChem (CID 139138683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).