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

C48H41CuN4O3 — CID 139138682

IUPAC4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)
SMILESCC(c1ccc([O-])cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+]
InChIInChI=1S/C20H18O3.2C14H12N2.Cu/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h2-13,21-23H,1H3;2*3-8H,1-2H3;/q;;;+1/p-1
InChIKeyLMWPWYBQZCWANB-UHFFFAOYSA-M
MW785.43 g/mol
LogP10.32
Rot. Bonds3

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

4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) (PubChem CID 139138682) has the molecular formula C48H41CuN4O3 and a molecular weight of 785.43 g/mol. Its IUPAC name is 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline).

Molecular Properties

Compound Name4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)
PubChem CID139138682
Molecular FormulaC48H41CuN4O3
Molecular Weight785.43 g/mol
Exact Mass784.25
IUPAC Name4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)
SMILESCC(c1ccc([O-])cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+]
InChIInChI=1S/C20H18O3.2C14H12N2.Cu/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h2-13,21-23H,1H3;2*3-8H,1-2H3;/q;;;+1/p-1
InChIKeyLMWPWYBQZCWANB-UHFFFAOYSA-M
XLogP10.32
TPSA115.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.43
LogP ≤ 510.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)?
The IUPAC name of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) (CID 139138682) is 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline).
What is the SMILES notation for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)?
The canonical SMILES for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) is CC(c1ccc([O-])cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].
What is the InChIKey of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)?
The InChIKey is LMWPWYBQZCWANB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18O3.2C14H12N2.Cu/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h2-13,21-23H,1H3;2*3-8H,1-2H3;/q;;;+1/p-1.
What are the key properties of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)?
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) has a molecular weight of 785.43 g/mol, XLogP of 10.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) is sourced from PubChem (CID 139138682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).