cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)

C79H34B2Cl2CoF40N6O4 — CID 139141105

IUPACcobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
SMILESCC1(C)COC(c2ccccn2)(c2ccccn2)[N+]1=O.CC1(C)COC(c2ccccn2)(c2ccccn2)[N+]1=O.ClCCl.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Co]
InChIInChI=1S/2C24BF20.2C15H16N3O2.CH2Cl2.Co/c2*26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-14(2)11-20-15(18(14)19,12-7-3-5-9-16-12)13-8-4-6-10-17-13;2-1-3;/h;;2*3-10H,11H2,1-2H3;1H2;/q2*-1;2*+1;;
InChIKeyMQNUMTDGTUWFTD-UHFFFAOYSA-N
MW2042.56 g/mol
LogP17.64
Rot. Bonds12

About cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)

cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) (PubChem CID 139141105) has the molecular formula C79H34B2Cl2CoF40N6O4 and a molecular weight of 2042.56 g/mol. Its IUPAC name is cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide).

Molecular Properties

Compound Namecobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
PubChem CID139141105
Molecular FormulaC79H34B2Cl2CoF40N6O4
Molecular Weight2042.56 g/mol
Exact Mass2041.09
IUPAC Namecobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
SMILESCC1(C)COC(c2ccccn2)(c2ccccn2)[N+]1=O.CC1(C)COC(c2ccccn2)(c2ccccn2)[N+]1=O.ClCCl.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Co]
InChIInChI=1S/2C24BF20.2C15H16N3O2.CH2Cl2.Co/c2*26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-14(2)11-20-15(18(14)19,12-7-3-5-9-16-12)13-8-4-6-10-17-13;2-1-3;/h;;2*3-10H,11H2,1-2H3;1H2;/q2*-1;2*+1;;
InChIKeyMQNUMTDGTUWFTD-UHFFFAOYSA-N
XLogP17.64
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002042.56
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) with MolForge

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Related Compounds

Bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(4,4-dimethyl-3-oxido-2,2-dipyridin-2-yl-1,3-oxazolidine);bis(iron(2+));tetratetrafluoroborate
CID 139135581
Cobalt;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);dinitrate
CID 139139827
Cobalt(3+);bis(4,4-dimethyl-3-oxido-2,2-dipyridin-2-yl-1,3-oxazolidine);tetraphenylboranuide
CID 139139828

Frequently Asked Questions

What is the IUPAC name of cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?
The IUPAC name of cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) (CID 139141105) is cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide).
What is the SMILES notation for cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?
The canonical SMILES for cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) is CC1(C)COC(c2ccccn2)(c2ccccn2)[N+]1=O.CC1(C)COC(c2ccccn2)(c2ccccn2)[N+]1=O.ClCCl.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Co].
What is the InChIKey of cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?
The InChIKey is MQNUMTDGTUWFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24BF20.2C15H16N3O2.CH2Cl2.Co/c2*26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-14(2)11-20-15(18(14)19,12-7-3-5-9-16-12)13-8-4-6-10-17-13;2-1-3;/h;;2*3-10H,11H2,1-2H3;1H2;/q2*-1;2*+1;;.
What are the key properties of cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?
cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) has a molecular weight of 2042.56 g/mol, XLogP of 17.64, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;dichloromethane;bis(4,4-dimethyl-2,2-dipyridin-2-yl-1,3-oxazolidin-3-ium 3-oxide);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) is sourced from PubChem (CID 139141105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).