copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate

C52H32BCuF4N4O4 — CID 166449658

IUPACcopper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate
SMILESF[B-](F)(F)F.O=Cc1ccc(-c2ccc3ccc4ccc(-c5ccc(C=O)cc5)nc4c3n2)cc1.O=Cc1ccc(-c2ccc3ccc4ccc(-c5ccc(C=O)cc5)nc4c3n2)cc1.[Cu+]
InChIInChI=1S/2C26H16N2O2.BF4.Cu/c2*29-15-17-1-5-19(6-2-17)23-13-11-21-9-10-22-12-14-24(28-26(22)25(21)27-23)20-7-3-18(16-30)4-8-20;2-1(3,4)5;/h2*1-16H;;/q;;-1;+1
InChIKeyYRMVTXYZWBUAIF-UHFFFAOYSA-N
MW927.20 g/mol
LogP12.78
Rot. Bonds8

About copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate

copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate (PubChem CID 166449658) has the molecular formula C52H32BCuF4N4O4 and a molecular weight of 927.20 g/mol. Its IUPAC name is copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate.

Molecular Properties

Compound Namecopper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate
PubChem CID166449658
Molecular FormulaC52H32BCuF4N4O4
Molecular Weight927.20 g/mol
Exact Mass926.17
IUPAC Namecopper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate
SMILESF[B-](F)(F)F.O=Cc1ccc(-c2ccc3ccc4ccc(-c5ccc(C=O)cc5)nc4c3n2)cc1.O=Cc1ccc(-c2ccc3ccc4ccc(-c5ccc(C=O)cc5)nc4c3n2)cc1.[Cu+]
InChIInChI=1S/2C26H16N2O2.BF4.Cu/c2*29-15-17-1-5-19(6-2-17)23-13-11-21-9-10-22-12-14-24(28-26(22)25(21)27-23)20-7-3-18(16-30)4-8-20;2-1(3,4)5;/h2*1-16H;;/q;;-1;+1
InChIKeyYRMVTXYZWBUAIF-UHFFFAOYSA-N
XLogP12.78
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.20
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
1,4-dioxane;bis(dysprosium(3+));bis(1,10-phenanthroline);hexakis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate)
CID 168344302
4,4'-(1,10-Phenanthroline-2,9-diyl)dibenzaldehyde
CID 21762041
(mu-3,4-Diacetylhexa-2,4-diene-2,5-diolato-kappa^4^O^2^,O^3^:O^4^,O^5^)bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] bis(tetrafluoridoborate) monohydrate
CID 139076343
Copper(1+);bis(4,7-dimethyl-2,9-diphenyl-1,10-phenanthroline);hexafluorophosphate
CID 139134165
Copper(1+);5,8-diphenylquinolino[3,2-c]acridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate
CID 139139221
copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate
CID 139164631
Copper;bis(2,9-diphenyl-1,10-phenanthroline)
CID 176431484
4',4'''-(1,10-Phenanthroline-2,9-diyl)bis(([1,1'-biphenyl]-2-carbaldehyde))
CID 14788416
2-(15-Phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde
CID 88904733
5-[4-[12-[4-(6-Oxophenanthridin-5-yl)phenyl]indolo[2,3-a]carbazol-11-yl]phenyl]phenanthridin-6-one
CID 90379870
Bis(4,7-diphenyl-1,10-phenanthroline);2-(4-methyl-2-pyridinyl)pyridine-4-carbaldehyde;ruthenium
CID 155747306

Frequently Asked Questions

What is the IUPAC name of copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate?
The IUPAC name of copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate (CID 166449658) is copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate.
What is the SMILES notation for copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate?
The canonical SMILES for copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate is F[B-](F)(F)F.O=Cc1ccc(-c2ccc3ccc4ccc(-c5ccc(C=O)cc5)nc4c3n2)cc1.O=Cc1ccc(-c2ccc3ccc4ccc(-c5ccc(C=O)cc5)nc4c3n2)cc1.[Cu+].
What is the InChIKey of copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate?
The InChIKey is YRMVTXYZWBUAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H16N2O2.BF4.Cu/c2*29-15-17-1-5-19(6-2-17)23-13-11-21-9-10-22-12-14-24(28-26(22)25(21)27-23)20-7-3-18(16-30)4-8-20;2-1(3,4)5;/h2*1-16H;;/q;;-1;+1.
What are the key properties of copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate?
copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate has a molecular weight of 927.20 g/mol, XLogP of 12.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);bis(4-[9-(4-formylphenyl)-1,10-phenanthrolin-2-yl]benzaldehyde);tetrafluoroborate is sourced from PubChem (CID 166449658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).