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

C68H61CuN4O7 — CID 139138684

IUPAC4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc([O-])cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.[Cu+]
InChIInChI=1S/2C20H18O3.2C14H12N2.Cu.H2O/c2*1-20(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*2-13,21-23H,1H3;2*3-8H,1-2H3;;1H2/q;;;;+1;/p-1
InChIKeyPIPOGFHHPVRJPX-UHFFFAOYSA-M
MW1109.80 g/mol
LogP13.66
Rot. Bonds6

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

4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate (PubChem CID 139138684) has the molecular formula C68H61CuN4O7 and a molecular weight of 1109.80 g/mol. Its IUPAC name is 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate.

Molecular Properties

Compound Name4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate
PubChem CID139138684
Molecular FormulaC68H61CuN4O7
Molecular Weight1109.80 g/mol
Exact Mass1108.38
IUPAC Name4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc([O-])cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.[Cu+]
InChIInChI=1S/2C20H18O3.2C14H12N2.Cu.H2O/c2*1-20(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*2-13,21-23H,1H3;2*3-8H,1-2H3;;1H2/q;;;;+1;/p-1
InChIKeyPIPOGFHHPVRJPX-UHFFFAOYSA-M
XLogP13.66
TPSA207.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.80
LogP ≤ 513.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate?
The IUPAC name of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate (CID 139138684) is 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate.
What is the SMILES notation for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate?
The canonical SMILES for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate is CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc([O-])cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.[Cu+].
What is the InChIKey of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate?
The InChIKey is PIPOGFHHPVRJPX-UHFFFAOYSA-M. The full InChI is InChI=1S/2C20H18O3.2C14H12N2.Cu.H2O/c2*1-20(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*2-13,21-23H,1H3;2*3-8H,1-2H3;;1H2/q;;;;+1;/p-1.
What are the key properties of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate?
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate has a molecular weight of 1109.80 g/mol, XLogP of 13.66, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[1,1-bis(4-hydroxyphenyl)ethyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);hydrate is sourced from PubChem (CID 139138684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).