bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate

C38H30Br2LaN11O11S2 — CID 139198317

About bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate

bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate (PubChem CID 139198317) has the molecular formula C38H30Br2LaN11O11S2 and a molecular weight of 1179.57 g/mol. Its IUPAC name is bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate.

Molecular Properties

• Compound Name: bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate
• PubChem CID: 139198317
• Molecular Formula: C38H30Br2LaN11O11S2
• Molecular Weight: 1179.57 g/mol
• Exact Mass: 1176.90
• IUPAC Name: bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate
• SMILES: Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)s1.Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)s1.CCO.CCO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[La+3]
• InChI: InChI=1S/2C17H9BrN4S.2C2H6O.La.3NO3/c2*18-12-6-5-11(23-12)17-21-15-9-3-1-7-19-13(9)14-10(16(15)22-17)4-2-8-20-14;2*1-2-3;;3*2-1(3)4/h2*1-8H,(H,21,22);2*3H,2H2,1H3;;;;/q;;;;+3;3*-1
• InChIKey: DQVFULPKODSNGX-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 347.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.57
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate?

The IUPAC name of bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate (CID 139198317) is bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate.

What is the SMILES notation for bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate?

The canonical SMILES for bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate is Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)s1.Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)s1.CCO.CCO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[La+3].

What is the InChIKey of bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate?

The InChIKey is DQVFULPKODSNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H9BrN4S.2C2H6O.La.3NO3/c2*18-12-6-5-11(23-12)17-21-15-9-3-1-7-19-13(9)14-10(16(15)22-17)4-2-8-20-14;2*1-2-3;;3*2-1(3)4/h2*1-8H,(H,21,22);2*3H,2H2,1H3;;;;/q;;;;+3;3*-1.

What are the key properties of bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate?

bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate has a molecular weight of 1179.57 g/mol, XLogP of 9.58, 2 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(5-bromothiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline);ethanol;lanthanum(3+);trinitrate is sourced from PubChem (CID 139198317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).