bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate)

C96H136Cl18N22Nd2O12P6 — CID 139166823

About bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate)

bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate) (PubChem CID 139166823) has the molecular formula C96H136Cl18N22Nd2O12P6 and a molecular weight of 2902.76 g/mol. Its IUPAC name is bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate).

Molecular Properties

• Compound Name: bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate)
• PubChem CID: 139166823
• Molecular Formula: C96H136Cl18N22Nd2O12P6
• Molecular Weight: 2902.76 g/mol
• Exact Mass: 2888.17
• IUPAC Name: bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate)
• SMILES: O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/6C12H21Cl3N3O2P.2C12H8N2.2Nd/c6*13-12(14,15)11(19)16-21(20,17-7-3-1-4-8-17)18-9-5-2-6-10-18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*1-10H2,(H,16,19,20);2*1-8H;;/q;;;;;;;;2*+3/p-6
• InChIKey: BDIKYDXVTHENAB-UHFFFAOYSA-H
• XLogP: 24.74
• TPSA: 405.38 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2902.76
LogP ≤ 5	24.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate)?

The IUPAC name of bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate) (CID 139166823) is bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate).

What is the SMILES notation for bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate)?

The canonical SMILES for bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate) is O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.O=P(/N=C(\[O-])C(Cl)(Cl)Cl)(N1CCCCC1)N1CCCCC1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate)?

The InChIKey is BDIKYDXVTHENAB-UHFFFAOYSA-H. The full InChI is InChI=1S/6C12H21Cl3N3O2P.2C12H8N2.2Nd/c6*13-12(14,15)11(19)16-21(20,17-7-3-1-4-8-17)18-9-5-2-6-10-18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*1-10H2,(H,16,19,20);2*1-8H;;/q;;;;;;;;2*+3/p-6.

What are the key properties of bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate)?

bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate) has a molecular weight of 2902.76 g/mol, XLogP of 24.74, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate) is sourced from PubChem (CID 139166823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).