bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))

C62H34N4O12Tb2 — CID 157108242

IUPACbis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))
SMILESO=C([O-])c1ccccc1-c1cnc(-c2ccccn2)c(-c2ccccc2C(=O)[O-])c1-c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1-c1cnc(-c2ccccn2)c(-c2ccccc2C(=O)[O-])c1-c1ccccc1C(=O)[O-].[Tb+3].[Tb+3]
InChIInChI=1S/2C31H20N2O6.2Tb/c2*34-29(35)21-12-4-1-9-18(21)24-17-33-28(25-15-7-8-16-32-25)27(20-11-3-6-14-23(20)31(38)39)26(24)19-10-2-5-13-22(19)30(36)37;;/h2*1-17H,(H,34,35)(H,36,37)(H,38,39);;/q;;2*+3/p-6
InChIKeyAGNYYPBIQNAQKX-UHFFFAOYSA-H
MW1344.82 g/mol
LogP4.47
Rot. Bonds14

About bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))

bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+)) (PubChem CID 157108242) has the molecular formula C62H34N4O12Tb2 and a molecular weight of 1344.82 g/mol. Its IUPAC name is bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+)).

Molecular Properties

Compound Namebis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))
PubChem CID157108242
Molecular FormulaC62H34N4O12Tb2
Molecular Weight1344.82 g/mol
Exact Mass1344.07
IUPAC Namebis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))
SMILESO=C([O-])c1ccccc1-c1cnc(-c2ccccn2)c(-c2ccccc2C(=O)[O-])c1-c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1-c1cnc(-c2ccccn2)c(-c2ccccc2C(=O)[O-])c1-c1ccccc1C(=O)[O-].[Tb+3].[Tb+3]
InChIInChI=1S/2C31H20N2O6.2Tb/c2*34-29(35)21-12-4-1-9-18(21)24-17-33-28(25-15-7-8-16-32-25)27(20-11-3-6-14-23(20)31(38)39)26(24)19-10-2-5-13-22(19)30(36)37;;/h2*1-17H,(H,34,35)(H,36,37)(H,38,39);;/q;;2*+3/p-6
InChIKeyAGNYYPBIQNAQKX-UHFFFAOYSA-H
XLogP4.47
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.82
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))?
The IUPAC name of bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+)) (CID 157108242) is bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+)).
What is the SMILES notation for bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))?
The canonical SMILES for bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+)) is O=C([O-])c1ccccc1-c1cnc(-c2ccccn2)c(-c2ccccc2C(=O)[O-])c1-c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1-c1cnc(-c2ccccn2)c(-c2ccccc2C(=O)[O-])c1-c1ccccc1C(=O)[O-].[Tb+3].[Tb+3].
What is the InChIKey of bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))?
The InChIKey is AGNYYPBIQNAQKX-UHFFFAOYSA-H. The full InChI is InChI=1S/2C31H20N2O6.2Tb/c2*34-29(35)21-12-4-1-9-18(21)24-17-33-28(25-15-7-8-16-32-25)27(20-11-3-6-14-23(20)31(38)39)26(24)19-10-2-5-13-22(19)30(36)37;;/h2*1-17H,(H,34,35)(H,36,37)(H,38,39);;/q;;2*+3/p-6.
What are the key properties of bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))?
bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+)) has a molecular weight of 1344.82 g/mol, XLogP of 4.47, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+)) is sourced from PubChem (CID 157108242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).