(Yb-TPP-EPO-Phen-Acetate).MeOH

C59H41N6O4Yb — CID 139149982

About (Yb-TPP-EPO-Phen-Acetate).MeOH

(Yb-TPP-EPO-Phen-Acetate).MeOH (PubChem CID 139149982) has the molecular formula C59H41N6O4Yb and a molecular weight of 1071.06 g/mol.

Molecular Properties

• Compound Name: (Yb-TPP-EPO-Phen-Acetate).MeOH
• PubChem CID: 139149982
• Molecular Formula: C59H41N6O4Yb
• Molecular Weight: 1071.06 g/mol
• Exact Mass: 1071.26
• IUPAC Name: —
• SMILES: CC(=O)[O-].CO.[Yb+3].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1cnc2c(c1)[c-]1oc-1c1cccn[c-]12
• InChI: InChI=1S/C44H28N4.C12H6N2O.C2H4O2.CH4O.Yb/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-12;1-2(3)4;1-2;/h1-28H;1-6H;1H3,(H,3,4);2H,1H3;/q;-2;;;+3/p-1
• InChIKey: DGXVSCOXEFRSFN-UHFFFAOYSA-M
• XLogP: 9.19
• TPSA: 155.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.06
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Yb-TPP-EPO-Phen-Acetate).MeOH?

The IUPAC name of (Yb-TPP-EPO-Phen-Acetate).MeOH (CID 139149982) is not available.

What is the SMILES notation for (Yb-TPP-EPO-Phen-Acetate).MeOH?

The canonical SMILES for (Yb-TPP-EPO-Phen-Acetate).MeOH is CC(=O)[O-].CO.[Yb+3].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1cnc2c(c1)[c-]1oc-1c1cccn[c-]12.

What is the InChIKey of (Yb-TPP-EPO-Phen-Acetate).MeOH?

The InChIKey is DGXVSCOXEFRSFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H28N4.C12H6N2O.C2H4O2.CH4O.Yb/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-12;1-2(3)4;1-2;/h1-28H;1-6H;1H3,(H,3,4);2H,1H3;/q;-2;;;+3/p-1.

What are the key properties of (Yb-TPP-EPO-Phen-Acetate).MeOH?

(Yb-TPP-EPO-Phen-Acetate).MeOH has a molecular weight of 1071.06 g/mol, XLogP of 9.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Yb-TPP-EPO-Phen-Acetate).MeOH is sourced from PubChem (CID 139149982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).