disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

C46H35EuF3N2Na2O8S3 — CID 58667409

About disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (PubChem CID 58667409) has the molecular formula C46H35EuF3N2Na2O8S3 and a molecular weight of 1094.93 g/mol. Its IUPAC name is disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.

Molecular Properties

• Compound Name: disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
• PubChem CID: 58667409
• Molecular Formula: C46H35EuF3N2Na2O8S3
• Molecular Weight: 1094.93 g/mol
• Exact Mass: 1095.05
• IUPAC Name: disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
• SMILES: Cc1ccc(-c2cc(-c3ccc(OS(=O)[O-])cc3)c3ccc4c(-c5ccc(OS(=O)[O-])cc5)cc(-c5ccc(C)cc5)nc4c3n2)cc1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+].[Na+]
• InChI: InChI=1S/C38H28N2O6S2.C8H9F3O2S.Eu.2Na/c1-23-3-7-27(8-4-23)35-21-33(25-11-15-29(16-12-25)45-47(41)42)31-19-20-32-34(26-13-17-30(18-14-26)46-48(43)44)22-36(40-38(32)37(31)39-35)28-9-5-24(2)6-10-28;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h3-22H,1-2H3,(H,41,42)(H,43,44);1-3,5,7,12-13H,4H2;;;/q;;;2*+1/p-2
• InChIKey: QCPXHOYYHYOUIW-UHFFFAOYSA-L
• XLogP: 4.52
• TPSA: 164.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.93
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?

The IUPAC name of disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (CID 58667409) is disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.

What is the SMILES notation for disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?

The canonical SMILES for disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is Cc1ccc(-c2cc(-c3ccc(OS(=O)[O-])cc3)c3ccc4c(-c5ccc(OS(=O)[O-])cc5)cc(-c5ccc(C)cc5)nc4c3n2)cc1.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+].[Na+].

What is the InChIKey of disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?

The InChIKey is QCPXHOYYHYOUIW-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H28N2O6S2.C8H9F3O2S.Eu.2Na/c1-23-3-7-27(8-4-23)35-21-33(25-11-15-29(16-12-25)45-47(41)42)31-19-20-32-34(26-13-17-30(18-14-26)46-48(43)44)22-36(40-38(32)37(31)39-35)28-9-5-24(2)6-10-28;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h3-22H,1-2H3,(H,41,42)(H,43,44);1-3,5,7,12-13H,4H2;;;/q;;;2*+1/p-2.

What are the key properties of disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?

disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol has a molecular weight of 1094.93 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is sourced from PubChem (CID 58667409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).