copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate

C56H45CuN4O4 — CID 139138685

IUPACcopper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].[O-]c1ccc(/C(=C\C=C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H22O4.2C14H12N2.Cu/c29-23-9-1-19(2-10-23)27(20-3-11-24(30)12-4-20)17-18-28(21-5-13-25(31)14-6-21)22-7-15-26(32)16-8-22;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h1-18,29-32H;2*3-8H,1-2H3;/q;;;+1/p-1
InChIKeyIFDQQWCSLPKGEM-UHFFFAOYSA-M
MW901.55 g/mol
LogP12.24
Rot. Bonds5

About copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate

copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate (PubChem CID 139138685) has the molecular formula C56H45CuN4O4 and a molecular weight of 901.55 g/mol. Its IUPAC name is copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate.

Molecular Properties

Compound Namecopper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate
PubChem CID139138685
Molecular FormulaC56H45CuN4O4
Molecular Weight901.55 g/mol
Exact Mass900.27
IUPAC Namecopper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].[O-]c1ccc(/C(=C\C=C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H22O4.2C14H12N2.Cu/c29-23-9-1-19(2-10-23)27(20-3-11-24(30)12-4-20)17-18-28(21-5-13-25(31)14-6-21)22-7-15-26(32)16-8-22;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h1-18,29-32H;2*3-8H,1-2H3;/q;;;+1/p-1
InChIKeyIFDQQWCSLPKGEM-UHFFFAOYSA-M
XLogP12.24
TPSA135.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.55
LogP ≤ 512.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate?
The IUPAC name of copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate (CID 139138685) is copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate.
What is the SMILES notation for copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate?
The canonical SMILES for copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].[O-]c1ccc(/C(=C\C=C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate?
The InChIKey is IFDQQWCSLPKGEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H22O4.2C14H12N2.Cu/c29-23-9-1-19(2-10-23)27(20-3-11-24(30)12-4-20)17-18-28(21-5-13-25(31)14-6-21)22-7-15-26(32)16-8-22;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h1-18,29-32H;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-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate?
copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate has a molecular weight of 901.55 g/mol, XLogP of 12.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);4-[(1E)-1,4,4-tris(4-hydroxyphenyl)buta-1,3-dienyl]phenolate is sourced from PubChem (CID 139138685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).