1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese

C16H7Cl2F15MnN6 — CID 22496876

IUPAC1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese
SMILESCl[Mn]Cl.FC(F)(F)C(F)(F)c1ccn(C(n2ccc(C(F)(F)C(F)(F)F)n2)n2ccc(C(F)(F)C(F)(F)F)n2)n1
InChIInChI=1S/C16H7F15N6.2ClH.Mn/c17-11(18,14(23,24)25)7-1-4-35(32-7)10(36-5-2-8(33-36)12(19,20)15(26,27)28)37-6-3-9(34-37)13(21,22)16(29,30)31;;;/h1-6,10H;2*1H;/q;;;+2/p-2
InChIKeyLFDFFFRBXJEFBP-UHFFFAOYSA-L
MW694.09 g/mol
LogP7.17
Rot. Bonds6

About 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese

1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese (PubChem CID 22496876) has the molecular formula C16H7Cl2F15MnN6 and a molecular weight of 694.09 g/mol. Its IUPAC name is 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese.

Molecular Properties

Compound Name1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese
PubChem CID22496876
Molecular FormulaC16H7Cl2F15MnN6
Molecular Weight694.09 g/mol
Exact Mass692.93
IUPAC Name1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese
SMILESCl[Mn]Cl.FC(F)(F)C(F)(F)c1ccn(C(n2ccc(C(F)(F)C(F)(F)F)n2)n2ccc(C(F)(F)C(F)(F)F)n2)n1
InChIInChI=1S/C16H7F15N6.2ClH.Mn/c17-11(18,14(23,24)25)7-1-4-35(32-7)10(36-5-2-8(33-36)12(19,20)15(26,27)28)37-6-3-9(34-37)13(21,22)16(29,30)31;;;/h1-6,10H;2*1H;/q;;;+2/p-2
InChIKeyLFDFFFRBXJEFBP-UHFFFAOYSA-L
XLogP7.17
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.09
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese?
The IUPAC name of 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese (CID 22496876) is 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese.
What is the SMILES notation for 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese?
The canonical SMILES for 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese is Cl[Mn]Cl.FC(F)(F)C(F)(F)c1ccn(C(n2ccc(C(F)(F)C(F)(F)F)n2)n2ccc(C(F)(F)C(F)(F)F)n2)n1.
What is the InChIKey of 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese?
The InChIKey is LFDFFFRBXJEFBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H7F15N6.2ClH.Mn/c17-11(18,14(23,24)25)7-1-4-35(32-7)10(36-5-2-8(33-36)12(19,20)15(26,27)28)37-6-3-9(34-37)13(21,22)16(29,30)31;;;/h1-6,10H;2*1H;/q;;;+2/p-2.
What are the key properties of 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese?
1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese has a molecular weight of 694.09 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole;dichloromanganese is sourced from PubChem (CID 22496876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).