bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride

C52H40ClCuN4O4 — CID 117065415

IUPACbis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride
SMILESCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OC)cc5)nc4c3n2)cc1.COc1ccc(-c2ccc3ccc4ccc(-c5ccc(OC)cc5)nc4c3n2)cc1.[Cl-].[Cu+]
InChIInChI=1S/2C26H20N2O2.ClH.Cu/c2*1-29-21-11-5-17(6-12-21)23-15-9-19-3-4-20-10-16-24(28-26(20)25(19)27-23)18-7-13-22(30-2)14-8-18;;/h2*3-16H,1-2H3;1H;/q;;;+1/p-1
InChIKeyIBGXDIBAFXUDFP-UHFFFAOYSA-M
MW883.91 g/mol
LogP9.27
Rot. Bonds8

About bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride

bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride (PubChem CID 117065415) has the molecular formula C52H40ClCuN4O4 and a molecular weight of 883.91 g/mol. Its IUPAC name is bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride.

Molecular Properties

Compound Namebis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride
PubChem CID117065415
Molecular FormulaC52H40ClCuN4O4
Molecular Weight883.91 g/mol
Exact Mass882.20
IUPAC Namebis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride
SMILESCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OC)cc5)nc4c3n2)cc1.COc1ccc(-c2ccc3ccc4ccc(-c5ccc(OC)cc5)nc4c3n2)cc1.[Cl-].[Cu+]
InChIInChI=1S/2C26H20N2O2.ClH.Cu/c2*1-29-21-11-5-17(6-12-21)23-15-9-19-3-4-20-10-16-24(28-26(20)25(19)27-23)18-7-13-22(30-2)14-8-18;;/h2*3-16H,1-2H3;1H;/q;;;+1/p-1
InChIKeyIBGXDIBAFXUDFP-UHFFFAOYSA-M
XLogP9.27
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.91
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride?
The IUPAC name of bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride (CID 117065415) is bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride.
What is the SMILES notation for bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride?
The canonical SMILES for bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride is COc1ccc(-c2ccc3ccc4ccc(-c5ccc(OC)cc5)nc4c3n2)cc1.COc1ccc(-c2ccc3ccc4ccc(-c5ccc(OC)cc5)nc4c3n2)cc1.[Cl-].[Cu+].
What is the InChIKey of bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride?
The InChIKey is IBGXDIBAFXUDFP-UHFFFAOYSA-M. The full InChI is InChI=1S/2C26H20N2O2.ClH.Cu/c2*1-29-21-11-5-17(6-12-21)23-15-9-19-3-4-20-10-16-24(28-26(20)25(19)27-23)18-7-13-22(30-2)14-8-18;;/h2*3-16H,1-2H3;1H;/q;;;+1/p-1.
What are the key properties of bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride?
bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride has a molecular weight of 883.91 g/mol, XLogP of 9.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline);copper(1+);chloride is sourced from PubChem (CID 117065415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).