bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate

C52H78Eu2F12N12O13P2 — CID 139123854

About bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate

bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate (PubChem CID 139123854) has the molecular formula C52H78Eu2F12N12O13P2 and a molecular weight of 1673.12 g/mol. Its IUPAC name is bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate.

Molecular Properties

• Compound Name: bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate
• PubChem CID: 139123854
• Molecular Formula: C52H78Eu2F12N12O13P2
• Molecular Weight: 1673.12 g/mol
• Exact Mass: 1674.35
• IUPAC Name: bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate
• SMILES: F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O.O.O.O=C([O-])c1cccc(CN2CCCN3CCN(CCCN(Cc4cccc(C(=O)[O-])n4)CC3)CC2)n1.O=C([O-])c1cccc(CN2CCCN3CCN(CCCN(Cc4cccc(C(=O)[O-])n4)CC3)CC2)n1.[Eu+3].[Eu+3]
• InChI: InChI=1S/2C26H36N6O4.2Eu.2F6P.5H2O/c2*33-25(34)23-7-1-5-21(27-23)19-31-11-3-9-30-14-13-29(15-17-31)10-4-12-32(18-16-30)20-22-6-2-8-24(28-22)26(35)36;;;2*1-7(2,3,4,5)6;;;;;/h2*1-2,5-8H,3-4,9-20H2,(H,33,34)(H,35,36);;;;;5*1H2/q;;2*+3;2*-1;;;;;/p-4
• InChIKey: DVVJAZAGXZCIPD-UHFFFAOYSA-J
• XLogP: 0.48
• TPSA: 395.50 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1673.12
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate?

The IUPAC name of bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate (CID 139123854) is bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate.

What is the SMILES notation for bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate?

The canonical SMILES for bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O.O.O.O=C([O-])c1cccc(CN2CCCN3CCN(CCCN(Cc4cccc(C(=O)[O-])n4)CC3)CC2)n1.O=C([O-])c1cccc(CN2CCCN3CCN(CCCN(Cc4cccc(C(=O)[O-])n4)CC3)CC2)n1.[Eu+3].[Eu+3].

What is the InChIKey of bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate?

The InChIKey is DVVJAZAGXZCIPD-UHFFFAOYSA-J. The full InChI is InChI=1S/2C26H36N6O4.2Eu.2F6P.5H2O/c2*33-25(34)23-7-1-5-21(27-23)19-31-11-3-9-30-14-13-29(15-17-31)10-4-12-32(18-16-30)20-22-6-2-8-24(28-22)26(35)36;;;2*1-7(2,3,4,5)6;;;;;/h2*1-2,5-8H,3-4,9-20H2,(H,33,34)(H,35,36);;;;;5*1H2/q;;2*+3;2*-1;;;;;/p-4.

What are the key properties of bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate?

bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate has a molecular weight of 1673.12 g/mol, XLogP of 0.48, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-[[11-[(6-carboxylato-2-pyridinyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]pyridine-2-carboxylate);bis(europium(3+));dihexafluorophosphate;pentahydrate is sourced from PubChem (CID 139123854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).