4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline)

C46H34Br2Cu2N6O2 — CID 137242169

IUPAC4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline)
SMILESC/C(=N\c1cccc(Br)c1)c1cc(/C(C)=N/c2cccc(Br)c2)c(O)cc1O.[Cu].[Cu].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C22H18Br2N2O2.2C12H8N2.2Cu/c1-13(25-17-7-3-5-15(23)9-17)19-11-20(22(28)12-21(19)27)14(2)26-18-8-4-6-16(24)10-18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h3-12,27-28H,1-2H3;2*1-8H;;/b25-13+,26-14+;;;;
InChIKeyROEJNVIYWMFDDF-PTYFAGGCSA-N
MW989.72 g/mol
LogP12.47
Rot. Bonds4

About 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline)

4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline) (PubChem CID 137242169) has the molecular formula C46H34Br2Cu2N6O2 and a molecular weight of 989.72 g/mol. Its IUPAC name is 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline).

Molecular Properties

Compound Name4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline)
PubChem CID137242169
Molecular FormulaC46H34Br2Cu2N6O2
Molecular Weight989.72 g/mol
Exact Mass985.97
IUPAC Name4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline)
SMILESC/C(=N\c1cccc(Br)c1)c1cc(/C(C)=N/c2cccc(Br)c2)c(O)cc1O.[Cu].[Cu].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C22H18Br2N2O2.2C12H8N2.2Cu/c1-13(25-17-7-3-5-15(23)9-17)19-11-20(22(28)12-21(19)27)14(2)26-18-8-4-6-16(24)10-18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h3-12,27-28H,1-2H3;2*1-8H;;/b25-13+,26-14+;;;;
InChIKeyROEJNVIYWMFDDF-PTYFAGGCSA-N
XLogP12.47
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.72
LogP ≤ 512.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline)?
The IUPAC name of 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline) (CID 137242169) is 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline).
What is the SMILES notation for 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline)?
The canonical SMILES for 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline) is C/C(=N\c1cccc(Br)c1)c1cc(/C(C)=N/c2cccc(Br)c2)c(O)cc1O.[Cu].[Cu].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline)?
The InChIKey is ROEJNVIYWMFDDF-PTYFAGGCSA-N. The full InChI is InChI=1S/C22H18Br2N2O2.2C12H8N2.2Cu/c1-13(25-17-7-3-5-15(23)9-17)19-11-20(22(28)12-21(19)27)14(2)26-18-8-4-6-16(24)10-18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h3-12,27-28H,1-2H3;2*1-8H;;/b25-13+,26-14+;;;;.
What are the key properties of 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline)?
4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline) has a molecular weight of 989.72 g/mol, XLogP of 12.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[N-(3-bromophenyl)-C-methylcarbonimidoyl]benzene-1,3-diol;copper;bis(1,10-phenanthroline) is sourced from PubChem (CID 137242169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).