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

C47H39CuN4O3 — CID 139138681

IUPAC4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].[O-]c1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C19H16O3.2C14H12N2.Cu/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h1-12,19-22H;2*3-8H,1-2H3;/q;;;+1/p-1
InChIKeyINSCPWQCSHTJTK-UHFFFAOYSA-M
MW771.40 g/mol
LogP10.15
Rot. Bonds3

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

4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) (PubChem CID 139138681) has the molecular formula C47H39CuN4O3 and a molecular weight of 771.40 g/mol. Its IUPAC name is 4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline).

Molecular Properties

Compound Name4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)
PubChem CID139138681
Molecular FormulaC47H39CuN4O3
Molecular Weight771.40 g/mol
Exact Mass770.23
IUPAC Name4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].[O-]c1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C19H16O3.2C14H12N2.Cu/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h1-12,19-22H;2*3-8H,1-2H3;/q;;;+1/p-1
InChIKeyINSCPWQCSHTJTK-UHFFFAOYSA-M
XLogP10.15
TPSA115.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.40
LogP ≤ 510.15
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-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)?
The IUPAC name of 4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) (CID 139138681) is 4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline).
What is the SMILES notation for 4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)?
The canonical SMILES for 4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].[O-]c1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)?
The InChIKey is INSCPWQCSHTJTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16O3.2C14H12N2.Cu/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h1-12,19-22H;2*3-8H,1-2H3;/q;;;+1/p-1.
What are the key properties of 4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline)?
4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) has a molecular weight of 771.40 g/mol, XLogP of 10.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-hydroxyphenyl)methyl]phenolate;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline) is sourced from PubChem (CID 139138681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).