2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate

C53H49F6FeN9O8S2V-3 — CID 139142953

IUPAC2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate
SMILESC/C1=C/C(C)=N/c2ccccc2/N=C(C)/C=C(/C)[N-]c2ccccc2[N-]1.CC(c1ccccn1)(c1ccccn1)c1cccc(C(C)(c2ccccn2)c2ccccn2)n1.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+3].[O-2].[V]
InChIInChI=1S/C29H25N5.C22H22N4.2CHF3O3S.Fe.H2O.O.V/c1-28(22-12-3-7-18-30-22,23-13-4-8-19-31-23)26-16-11-17-27(34-26)29(2,24-14-5-9-20-32-24)25-15-6-10-21-33-25;1-15-13-16(2)24-21-11-7-8-12-22(21)26-18(4)14-17(3)25-20-10-6-5-9-19(20)23-15;2*2-1(3,4)8(5,6)7;;;;/h3-21H,1-2H3;5-14H,1-4H3;2*(H,5,6,7);;1H2;;/q;-2;;;+3;;-2;/p-2/b;15-13-,17-14-,24-16+,26-18+;;;;;;
InChIKeyKHEPMTCCAIGCHV-XFHOXAJBSA-L
MW1224.94 g/mol
LogP11.93
Rot. Bonds6

About 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate

2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate (PubChem CID 139142953) has the molecular formula C53H49F6FeN9O8S2V-3 and a molecular weight of 1224.94 g/mol. Its IUPAC name is 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate.

Molecular Properties

Compound Name2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate
PubChem CID139142953
Molecular FormulaC53H49F6FeN9O8S2V-3
Molecular Weight1224.94 g/mol
Exact Mass1224.19
IUPAC Name2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate
SMILESC/C1=C/C(C)=N/c2ccccc2/N=C(C)/C=C(/C)[N-]c2ccccc2[N-]1.CC(c1ccccn1)(c1ccccn1)c1cccc(C(C)(c2ccccn2)c2ccccn2)n1.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+3].[O-2].[V]
InChIInChI=1S/C29H25N5.C22H22N4.2CHF3O3S.Fe.H2O.O.V/c1-28(22-12-3-7-18-30-22,23-13-4-8-19-31-23)26-16-11-17-27(34-26)29(2,24-14-5-9-20-32-24)25-15-6-10-21-33-25;1-15-13-16(2)24-21-11-7-8-12-22(21)26-18(4)14-17(3)25-20-10-6-5-9-19(20)23-15;2*2-1(3,4)8(5,6)7;;;;/h3-21H,1-2H3;5-14H,1-4H3;2*(H,5,6,7);;1H2;;/q;-2;;;+3;;-2;/p-2/b;15-13-,17-14-,24-16+,26-18+;;;;;;
InChIKeyKHEPMTCCAIGCHV-XFHOXAJBSA-L
XLogP11.93
TPSA291.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.94
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate?
The IUPAC name of 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate (CID 139142953) is 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate.
What is the SMILES notation for 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate?
The canonical SMILES for 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate is C/C1=C/C(C)=N/c2ccccc2/N=C(C)/C=C(/C)[N-]c2ccccc2[N-]1.CC(c1ccccn1)(c1ccccn1)c1cccc(C(C)(c2ccccn2)c2ccccn2)n1.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+3].[O-2].[V].
What is the InChIKey of 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate?
The InChIKey is KHEPMTCCAIGCHV-XFHOXAJBSA-L. The full InChI is InChI=1S/C29H25N5.C22H22N4.2CHF3O3S.Fe.H2O.O.V/c1-28(22-12-3-7-18-30-22,23-13-4-8-19-31-23)26-16-11-17-27(34-26)29(2,24-14-5-9-20-32-24)25-15-6-10-21-33-25;1-15-13-16(2)24-21-11-7-8-12-22(21)26-18(4)14-17(3)25-20-10-6-5-9-19(20)23-15;2*2-1(3,4)8(5,6)7;;;;/h3-21H,1-2H3;5-14H,1-4H3;2*(H,5,6,7);;1H2;;/q;-2;;;+3;;-2;/p-2/b;15-13-,17-14-,24-16+,26-18+;;;;;;.
What are the key properties of 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate?
2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate has a molecular weight of 1224.94 g/mol, XLogP of 11.93, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;iron(3+);oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium;hydrate is sourced from PubChem (CID 139142953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).