bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate

C42H32Br4LaN7O5 — CID 139052993

About bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate

bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate (PubChem CID 139052993) has the molecular formula C42H32Br4LaN7O5 and a molecular weight of 1173.28 g/mol. Its IUPAC name is bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate.

Molecular Properties

• Compound Name: bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate
• PubChem CID: 139052993
• Molecular Formula: C42H32Br4LaN7O5
• Molecular Weight: 1173.28 g/mol
• Exact Mass: 1168.83
• IUPAC Name: bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate
• SMILES: Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O=[N+]([O-])[O-].[La+3].[O-]c1c(Br)cc(Br)c2cccnc12.[O-]c1c(Br)cc(Br)c2cccnc12
• InChI: InChI=1S/2C12H12N2.2C9H5Br2NO.La.NO3/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;;2-1(3)4/h2*3-8H,1-2H3;2*1-4,13H;;/q;;;;+3;-1/p-2
• InChIKey: UVFNDMCZWNEWFM-UHFFFAOYSA-L
• XLogP: 10.95
• TPSA: 189.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.28
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate?

The IUPAC name of bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate (CID 139052993) is bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate.

What is the SMILES notation for bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate?

The canonical SMILES for bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate is Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O=[N+]([O-])[O-].[La+3].[O-]c1c(Br)cc(Br)c2cccnc12.[O-]c1c(Br)cc(Br)c2cccnc12.

What is the InChIKey of bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate?

The InChIKey is UVFNDMCZWNEWFM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H12N2.2C9H5Br2NO.La.NO3/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;;2-1(3)4/h2*3-8H,1-2H3;2*1-4,13H;;/q;;;;+3;-1/p-2.

What are the key properties of bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate?

bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate has a molecular weight of 1173.28 g/mol, XLogP of 10.95, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5,7-dibromoquinolin-8-olate);lanthanum(3+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);nitrate is sourced from PubChem (CID 139052993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).