bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)

C114H64F30N4Nd2O12 — CID 139149220

About bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)

bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline) (PubChem CID 139149220) has the molecular formula C114H64F30N4Nd2O12 and a molecular weight of 2540.20 g/mol. Its IUPAC name is bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline).

Molecular Properties

• Compound Name: bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
• PubChem CID: 139149220
• Molecular Formula: C114H64F30N4Nd2O12
• Molecular Weight: 2540.20 g/mol
• Exact Mass: 2534.22
• IUPAC Name: bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
• SMILES: O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/6C15H9F5O2.2C12H8N2.2Nd/c6*16-14(17,15(18,19)20)13(22)8-12(21)11-6-5-9-3-1-2-4-10(9)7-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*1-8,22H;2*1-8H;;/q;;;;;;;;2*+3/p-6/b6*13-8-
• InChIKey: QTWHCOHXFQAYRS-ITHFJKHPSA-H
• XLogP: 26.35
• TPSA: 292.34 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2540.20
LogP ≤ 5	26.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)?

The IUPAC name of bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline) (CID 139149220) is bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline).

What is the SMILES notation for bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)?

The canonical SMILES for bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline) is O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.O=C(/C=C(\[O-])C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)?

The InChIKey is QTWHCOHXFQAYRS-ITHFJKHPSA-H. The full InChI is InChI=1S/6C15H9F5O2.2C12H8N2.2Nd/c6*16-14(17,15(18,19)20)13(22)8-12(21)11-6-5-9-3-1-2-4-10(9)7-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*1-8,22H;2*1-8H;;/q;;;;;;;;2*+3/p-6/b6*13-8-;;;;.

What are the key properties of bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)?

bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline) has a molecular weight of 2540.20 g/mol, XLogP of 26.35, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline) is sourced from PubChem (CID 139149220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).