copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)

C72H40Cu3F6N10O16S2 — CID 139154642

IUPACcopper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
SMILESO=C1C(=O)C(=O)C(=O)C1=O.O=C1C(=O)C(=O)C(=O)C1=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+].[Cu].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/5C12H8N2.2C5O5.2CHF3O3S.3Cu/c5*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*6-1-2(7)4(9)5(10)3(1)8;2*2-1(3,4)8(5,6)7;;;/h5*1-8H;;;2*(H,5,6,7);;;/q;;;;;;;;;;2*+1/p-2
InChIKeyBMTIHLZIUKMZJW-UHFFFAOYSA-L
MW1669.93 g/mol
LogP9.70
Rot. Bonds

About copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)

copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate) (PubChem CID 139154642) has the molecular formula C72H40Cu3F6N10O16S2 and a molecular weight of 1669.93 g/mol. Its IUPAC name is copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
PubChem CID139154642
Molecular FormulaC72H40Cu3F6N10O16S2
Molecular Weight1669.93 g/mol
Exact Mass1666.99
IUPAC Namecopper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
SMILESO=C1C(=O)C(=O)C(=O)C1=O.O=C1C(=O)C(=O)C(=O)C1=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+].[Cu].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/5C12H8N2.2C5O5.2CHF3O3S.3Cu/c5*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*6-1-2(7)4(9)5(10)3(1)8;2*2-1(3,4)8(5,6)7;;;/h5*1-8H;;;2*(H,5,6,7);;;/q;;;;;;;;;;2*+1/p-2
InChIKeyBMTIHLZIUKMZJW-UHFFFAOYSA-L
XLogP9.70
TPSA414.00 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.93
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
CID 139087157
Octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate
CID 139097437
[Cr(phen)3](OTf)2
CID 139137425
Chromium(3+);bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;tris(trifluoromethanesulfonate)
CID 139161598
(PHEN)3-LiTFSI
CID 168302466
Oxidanium;ZINC;9-[6-[6-(6-acridin-9-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]acridine;1,10-phenanthroline;bis(trifluoromethanesulfonate)
CID 168333098
bis(N,N'-dimethyl-N,N'-di(quinolin-8-yl)propane-1,3-diamine);bis(iron(4+));tetrakis(trifluoromethanesulfonate)
CID 168336993
Cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;heptakis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);tris(1,10-phenanthroline);terbium
CID 157432516
Cerium;tris(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;hexakis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);tris(1,10-phenanthroline);terbium
CID 157616899
Cerium;tris(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;europium(2+);europium(3+);tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);tris(1,10-phenanthroline);terbium;terbium(3+);octachloride
CID 157779187
4,7-Bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;2-(4-fluorobenzene-6-id-1-yl)pyridine;4-(4-fluorophenyl)-1,10-phenanthroline;2-(4-methylbenzene-6-id-1-yl)pyridine;rhenium;4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;trihydrochloride
CID 158356049
2-[3-(3-Butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline);pentakis(iridium);9-[3-[3-[5-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)benzene-4-id-1-yl]phenyl]phenyl]carbazole;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
CID 158583832

Frequently Asked Questions

What is the IUPAC name of copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
The IUPAC name of copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate) (CID 139154642) is copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate) is O=C1C(=O)C(=O)C(=O)C1=O.O=C1C(=O)C(=O)C(=O)C1=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+].[Cu].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
The InChIKey is BMTIHLZIUKMZJW-UHFFFAOYSA-L. The full InChI is InChI=1S/5C12H8N2.2C5O5.2CHF3O3S.3Cu/c5*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*6-1-2(7)4(9)5(10)3(1)8;2*2-1(3,4)8(5,6)7;;;/h5*1-8H;;;2*(H,5,6,7);;;/q;;;;;;;;;;2*+1/p-2.
What are the key properties of copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate) has a molecular weight of 1669.93 g/mol, XLogP of 9.70, 0 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139154642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).