tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate)

C129H147F9LuN9O21S3 — CID 146672038

IUPACtris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate)
SMILESCCCCCCOc1ccc2cc(CNC(=O)c3cccc(C(=O)NC(C)c4ccc5cc(OCCCCCC)ccc5c4)n3)ccc2c1.CCCCCCOc1ccc2cc(CNC(=O)c3cccc(C(=O)NC(C)c4ccc5cc(OCCCCCC)ccc5c4)n3)ccc2c1.CCCCCCOc1ccc2cc(CNC(=O)c3cccc(C(=O)NC(C)c4ccc5cc(OCCCCCC)ccc5c4)n3)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Lu+3]
InChIInChI=1S/3C42H49N3O4.3CHF3O3S.Lu/c3*1-4-6-8-10-23-48-37-21-19-33-25-31(15-16-35(33)27-37)29-43-41(46)39-13-12-14-40(45-39)42(47)44-30(3)32-17-18-36-28-38(22-20-34(36)26-32)49-24-11-9-7-5-2;3*2-1(3,4)8(5,6)7;/h3*12-22,25-28,30H,4-11,23-24,29H2,1-3H3,(H,43,46)(H,44,47);3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyOUCVFMMZYKUUFM-UHFFFAOYSA-K
MW2601.79 g/mol
LogP29.34
Rot. Bonds54

About tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate)

tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate) (PubChem CID 146672038) has the molecular formula C129H147F9LuN9O21S3 and a molecular weight of 2601.79 g/mol. Its IUPAC name is tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nametris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate)
PubChem CID146672038
Molecular FormulaC129H147F9LuN9O21S3
Molecular Weight2601.79 g/mol
Exact Mass2599.91
IUPAC Nametris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate)
SMILESCCCCCCOc1ccc2cc(CNC(=O)c3cccc(C(=O)NC(C)c4ccc5cc(OCCCCCC)ccc5c4)n3)ccc2c1.CCCCCCOc1ccc2cc(CNC(=O)c3cccc(C(=O)NC(C)c4ccc5cc(OCCCCCC)ccc5c4)n3)ccc2c1.CCCCCCOc1ccc2cc(CNC(=O)c3cccc(C(=O)NC(C)c4ccc5cc(OCCCCCC)ccc5c4)n3)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Lu+3]
InChIInChI=1S/3C42H49N3O4.3CHF3O3S.Lu/c3*1-4-6-8-10-23-48-37-21-19-33-25-31(15-16-35(33)27-37)29-43-41(46)39-13-12-14-40(45-39)42(47)44-30(3)32-17-18-36-28-38(22-20-34(36)26-32)49-24-11-9-7-5-2;3*2-1(3,4)8(5,6)7;/h3*12-22,25-28,30H,4-11,23-24,29H2,1-3H3,(H,43,46)(H,44,47);3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyOUCVFMMZYKUUFM-UHFFFAOYSA-K
XLogP29.34
TPSA440.25 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds54
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002601.79
LogP ≤ 529.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)
CID 139038660
Lutetium complex of strand 2
CID 146672045
Lutetium complex of strand 3
CID 146672046
Lutetium complex of strand 1
CID 146672051
N-cyclohexyl-6-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;(3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]methanone;(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]methanone
CID 123491630
7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide
CID 143002028
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide
CID 149020880
5-[2-[3-(1,1-difluoroethyl)-5-fluorophenoxy]ethyl]-N-(2-methylbutyl)pyridine-2-carboxamide;5-[[2-(1,1-difluoroethyl)phenyl]methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide;5-[(3-fluoro-4-methylphenyl)methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[(3-fluorophenyl)methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 157907869
N-[(1R)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite
CID 158373439
4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide;methyl N-[[3-[[7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 159505726
4-[5-[2-[4-(2,4-difluoro-3-pyridinyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide;N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
CID 160796248
N-[(1R)-3-hydroxy-1-pyridin-2-ylpropyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-3-hydroxy-1-pyridin-2-ylpropyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 161379179

Frequently Asked Questions

What is the IUPAC name of tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate)?
The IUPAC name of tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate) (CID 146672038) is tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate).
What is the SMILES notation for tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate)?
The canonical SMILES for tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate) is CCCCCCOc1ccc2cc(CNC(=O)c3cccc(C(=O)NC(C)c4ccc5cc(OCCCCCC)ccc5c4)n3)ccc2c1.CCCCCCOc1ccc2cc(CNC(=O)c3cccc(C(=O)NC(C)c4ccc5cc(OCCCCCC)ccc5c4)n3)ccc2c1.CCCCCCOc1ccc2cc(CNC(=O)c3cccc(C(=O)NC(C)c4ccc5cc(OCCCCCC)ccc5c4)n3)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Lu+3].
What is the InChIKey of tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate)?
The InChIKey is OUCVFMMZYKUUFM-UHFFFAOYSA-K. The full InChI is InChI=1S/3C42H49N3O4.3CHF3O3S.Lu/c3*1-4-6-8-10-23-48-37-21-19-33-25-31(15-16-35(33)27-37)29-43-41(46)39-13-12-14-40(45-39)42(47)44-30(3)32-17-18-36-28-38(22-20-34(36)26-32)49-24-11-9-7-5-2;3*2-1(3,4)8(5,6)7;/h3*12-22,25-28,30H,4-11,23-24,29H2,1-3H3,(H,43,46)(H,44,47);3*(H,5,6,7);/q;;;;;;+3/p-3.
What are the key properties of tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate)?
tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate) has a molecular weight of 2601.79 g/mol, XLogP of 29.34, 54 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-N-[1-(6-hexoxynaphthalen-2-yl)ethyl]-2-N-[(6-hexoxynaphthalen-2-yl)methyl]pyridine-2,6-dicarboxamide);lutetium(3+);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 146672038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).