bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate

C28H14BrCuF12N4O — CID 139130762

IUPACbis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate
SMILESFC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.O.[Br-].[Cu+]
InChIInChI=1S/2C14H6F6N2.BrH.Cu.H2O/c2*15-13(16,17)9-5-3-7-1-2-8-4-6-10(14(18,19)20)22-12(8)11(7)21-9;;;/h2*1-6H;1H;;1H2/q;;;+1;/p-1
InChIKeyDYCWHHNIDGWQNP-UHFFFAOYSA-M
MW793.87 g/mol
LogP5.82
Rot. Bonds

About bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate

bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate (PubChem CID 139130762) has the molecular formula C28H14BrCuF12N4O and a molecular weight of 793.87 g/mol. Its IUPAC name is bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate.

Molecular Properties

Compound Namebis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate
PubChem CID139130762
Molecular FormulaC28H14BrCuF12N4O
Molecular Weight793.87 g/mol
Exact Mass791.95
IUPAC Namebis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate
SMILESFC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.O.[Br-].[Cu+]
InChIInChI=1S/2C14H6F6N2.BrH.Cu.H2O/c2*15-13(16,17)9-5-3-7-1-2-8-4-6-10(14(18,19)20)22-12(8)11(7)21-9;;;/h2*1-6H;1H;;1H2/q;;;+1;/p-1
InChIKeyDYCWHHNIDGWQNP-UHFFFAOYSA-M
XLogP5.82
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.87
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

copper(I) bis(2,9-dimethyl-1,10-phenanthroline)
CID 167999
Neocuproine hemihydrate
CID 67652146
Copper-neocuproine complex
CID 65236
2,9-Bis(trifluoromethyl)-1,10-phenanthroline
CID 10425866
[4-Phenylneocuproine]2 Cu+
CID 461588
[2BrMe-9Me-Neocuproine]2 Cu+
CID 461595
[2,9-di(BrMe)2-Neocuproine]2 Cu+
CID 461597
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
6-[4-(Trifluoromethyl)phenyl]indolo[1,2-a]quinoxaline
CID 56925609
4,7-Bis(3,5-bis(trifluoromethyl)phenyl)-2,9-dimethyl-1,10-phenanthroline
CID 132595321
Bis(copper(1+));bis(1,10-phenanthroline);bis(trifluoromethaneselenolate)
CID 139041802
ZINC;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139048112

Frequently Asked Questions

What is the IUPAC name of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate?
The IUPAC name of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate (CID 139130762) is bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate.
What is the SMILES notation for bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate?
The canonical SMILES for bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate is FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.O.[Br-].[Cu+].
What is the InChIKey of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate?
The InChIKey is DYCWHHNIDGWQNP-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H6F6N2.BrH.Cu.H2O/c2*15-13(16,17)9-5-3-7-1-2-8-4-6-10(14(18,19)20)22-12(8)11(7)21-9;;;/h2*1-6H;1H;;1H2/q;;;+1;/p-1.
What are the key properties of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate?
bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate has a molecular weight of 793.87 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate is sourced from PubChem (CID 139130762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).