chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)

C45H24CrF11N8O9S3 — CID 139161599

IUPACchromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)
SMILESFc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C18H8F2N4.2C12H8N2.3CHF3O3S.Cr/c19-11-7-13-14(8-12(11)20)24-18-10-4-2-6-22-16(10)15-9(17(18)23-13)3-1-5-21-15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*2-1(3,4)8(5,6)7;/h1-8H;2*1-8H;3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyLDFBHCPFRQMLBV-UHFFFAOYSA-K
MW1177.91 g/mol
LogP9.88
Rot. Bonds

About chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)

chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate) (PubChem CID 139161599) has the molecular formula C45H24CrF11N8O9S3 and a molecular weight of 1177.91 g/mol. Its IUPAC name is chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Namechromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)
PubChem CID139161599
Molecular FormulaC45H24CrF11N8O9S3
Molecular Weight1177.91 g/mol
Exact Mass1177.01
IUPAC Namechromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)
SMILESFc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C18H8F2N4.2C12H8N2.3CHF3O3S.Cr/c19-11-7-13-14(8-12(11)20)24-18-10-4-2-6-22-16(10)15-9(17(18)23-13)3-1-5-21-15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*2-1(3,4)8(5,6)7;/h1-8H;2*1-8H;3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyLDFBHCPFRQMLBV-UHFFFAOYSA-K
XLogP9.88
TPSA274.72 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.91
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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

Delta-[ru(Bpy)2dppz]2+
CID 57336495
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Bis(pyrazino[2,3-f]quinoxaline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium(2+)
CID 57261388
(Mu-11,11'-Bidipyrido[3,2-A:2',3'-C]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~4'~,N~5'~)[tetrakis(1,10-Phenanthroline-Kappa~2~n~1~,N~10~)]diruthenium
CID 73010381
Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)
CID 137797019
Tetrakis(2,2'-Bipyridine-Kappa~2~n~1~,N~1'~)(Mu-Tetrapyrido[3,2-A:2',3'-C:3'',2''-H:2''',3'''-J]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~13~,N~14~)diruthenium(4+) L Enantiomer
CID 71737795
Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
ZINC;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139048112
Bis(1,10-phenanthroline)(dicyanamido)copper(II) trifluoromethanesulfonate
CID 139058873
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
CID 139087157
Hexasilver;bis(4,5,10,11,16,17-hexapyridin-2-yl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene);hexakis(trifluoromethanesulfonate);hexahydrate
CID 139089119
Octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate
CID 139097437

Frequently Asked Questions

What is the IUPAC name of chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)?
The IUPAC name of chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate) (CID 139161599) is chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate).
What is the SMILES notation for chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)?
The canonical SMILES for chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate) is Fc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)?
The InChIKey is LDFBHCPFRQMLBV-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H8F2N4.2C12H8N2.3CHF3O3S.Cr/c19-11-7-13-14(8-12(11)20)24-18-10-4-2-6-22-16(10)15-9(17(18)23-13)3-1-5-21-15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*2-1(3,4)8(5,6)7;/h1-8H;2*1-8H;3*(H,5,6,7);/q;;;;;;+3/p-3.
What are the key properties of chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)?
chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate) has a molecular weight of 1177.91 g/mol, XLogP of 9.88, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139161599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).