tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+))

C174H120Eu4N18O60S3 — CID 158511354

IUPACtris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+))
SMILESO=C([O-])CN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CC(=O)[O-])Cc2cc(C#Cc3cc(OCC(=O)O)cc(OCC(=O)O)c3)cc(C(=O)[O-])n2)n1)Cc1cc(C#Cc2cc(OCC(=O)O)cc(OCC(=O)O)c2)cc(C(=O)[O-])n1.O=C([O-])CN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CC(=O)[O-])Cc2cc(C#Cc3cc(OCC(=O)O)cc(OCC(=O)O)c3)cc(C(=O)[O-])n2)n1)Cc1cc(C#Cc2cc(OCC(=O)O)cc(OCC(=O)O)c2)cc(C(=O)[O-])n1.O=C([O-])CN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CC(=O)[O-])Cc2cc(C#Cc3cc(OCC(=O)O)cc(OCC(=O)O)c3)cc(C(=O)[O-])n2)n1)Cc1cc(C#Cc2cc(OCC(=O)O)cc(OCC(=O)O)c2)cc(C(=O)[O-])n1.[Eu+3].[Eu+3].[Eu+3].[Eu+3]
InChIInChI=1S/3C58H44N6O20S.4Eu/c3*65-51(66)27-63(25-43-13-36(19-49(61-43)57(77)78)3-5-38-15-45(81-29-53(69)70)21-46(16-38)82-30-54(71)72)23-41-11-35(2-1-34-7-9-40(10-8-34)59-33-85)12-42(60-41)24-64(28-52(67)68)26-44-14-37(20-50(62-44)58(79)80)4-6-39-17-47(83-31-55(73)74)22-48(18-39)84-32-56(75)76;;;;/h3*7-22H,23-32H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80);;;;/q;;;4*+3/p-12
InChIKeyHLCDBNNIPLPLET-UHFFFAOYSA-B
MW4127.00 g/mol
LogP-3.33
Rot. Bonds81

About tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+))

tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+)) (PubChem CID 158511354) has the molecular formula C174H120Eu4N18O60S3 and a molecular weight of 4127.00 g/mol. Its IUPAC name is tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+)).

Molecular Properties

Compound Nametris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+))
PubChem CID158511354
Molecular FormulaC174H120Eu4N18O60S3
Molecular Weight4127.00 g/mol
Exact Mass4128.29
IUPAC Nametris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+))
SMILESO=C([O-])CN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CC(=O)[O-])Cc2cc(C#Cc3cc(OCC(=O)O)cc(OCC(=O)O)c3)cc(C(=O)[O-])n2)n1)Cc1cc(C#Cc2cc(OCC(=O)O)cc(OCC(=O)O)c2)cc(C(=O)[O-])n1.O=C([O-])CN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CC(=O)[O-])Cc2cc(C#Cc3cc(OCC(=O)O)cc(OCC(=O)O)c3)cc(C(=O)[O-])n2)n1)Cc1cc(C#Cc2cc(OCC(=O)O)cc(OCC(=O)O)c2)cc(C(=O)[O-])n1.O=C([O-])CN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CC(=O)[O-])Cc2cc(C#Cc3cc(OCC(=O)O)cc(OCC(=O)O)c3)cc(C(=O)[O-])n2)n1)Cc1cc(C#Cc2cc(OCC(=O)O)cc(OCC(=O)O)c2)cc(C(=O)[O-])n1.[Eu+3].[Eu+3].[Eu+3].[Eu+3]
InChIInChI=1S/3C58H44N6O20S.4Eu/c3*65-51(66)27-63(25-43-13-36(19-49(61-43)57(77)78)3-5-38-15-45(81-29-53(69)70)21-46(16-38)82-30-54(71)72)23-41-11-35(2-1-34-7-9-40(10-8-34)59-33-85)12-42(60-41)24-64(28-52(67)68)26-44-14-37(20-50(62-44)58(79)80)4-6-39-17-47(83-31-55(73)74)22-48(18-39)84-32-56(75)76;;;;/h3*7-22H,23-32H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80);;;;/q;;;4*+3/p-12
InChIKeyHLCDBNNIPLPLET-UHFFFAOYSA-B
XLogP-3.33
TPSA1212.45 Ų
H-Bond Donors12
H-Bond Acceptors69
Rotatable Bonds81
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004127.00
LogP ≤ 5-3.33
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1069

Analyze tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+))?
The IUPAC name of tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+)) (CID 158511354) is tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+)).
What is the SMILES notation for tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+))?
The canonical SMILES for tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+)) is O=C([O-])CN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CC(=O)[O-])Cc2cc(C#Cc3cc(OCC(=O)O)cc(OCC(=O)O)c3)cc(C(=O)[O-])n2)n1)Cc1cc(C#Cc2cc(OCC(=O)O)cc(OCC(=O)O)c2)cc(C(=O)[O-])n1.O=C([O-])CN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CC(=O)[O-])Cc2cc(C#Cc3cc(OCC(=O)O)cc(OCC(=O)O)c3)cc(C(=O)[O-])n2)n1)Cc1cc(C#Cc2cc(OCC(=O)O)cc(OCC(=O)O)c2)cc(C(=O)[O-])n1.O=C([O-])CN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CC(=O)[O-])Cc2cc(C#Cc3cc(OCC(=O)O)cc(OCC(=O)O)c3)cc(C(=O)[O-])n2)n1)Cc1cc(C#Cc2cc(OCC(=O)O)cc(OCC(=O)O)c2)cc(C(=O)[O-])n1.[Eu+3].[Eu+3].[Eu+3].[Eu+3].
What is the InChIKey of tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+))?
The InChIKey is HLCDBNNIPLPLET-UHFFFAOYSA-B. The full InChI is InChI=1S/3C58H44N6O20S.4Eu/c3*65-51(66)27-63(25-43-13-36(19-49(61-43)57(77)78)3-5-38-15-45(81-29-53(69)70)21-46(16-38)82-30-54(71)72)23-41-11-35(2-1-34-7-9-40(10-8-34)59-33-85)12-42(60-41)24-64(28-52(67)68)26-44-14-37(20-50(62-44)58(79)80)4-6-39-17-47(83-31-55(73)74)22-48(18-39)84-32-56(75)76;;;;/h3*7-22H,23-32H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80);;;;/q;;;4*+3/p-12.
What are the key properties of tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+))?
tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+)) has a molecular weight of 4127.00 g/mol, XLogP of -3.33, 81 rotatable bonds, 12 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-[[[6-[[[4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]-6-carboxylato-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]methyl]pyridine-2-carboxylate);tetrakis(europium(3+)) is sourced from PubChem (CID 158511354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).