tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)

C71H72LaN13O6 — CID 139128391

About tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)

tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) (PubChem CID 139128391) has the molecular formula C71H72LaN13O6 and a molecular weight of 1342.35 g/mol. Its IUPAC name is tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+).

Molecular Properties

• Compound Name: tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)
• PubChem CID: 139128391
• Molecular Formula: C71H72LaN13O6
• Molecular Weight: 1342.35 g/mol
• Exact Mass: 1341.48
• IUPAC Name: tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)
• SMILES: CC#N.CC#N.CC#N.CC#N.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.[La+3]
• InChI: InChI=1S/3C21H21N3O2.4C2H3N.La/c3*1-3-4-12-24-18-11-9-15(26-2)13-17(18)23-21(24)16-10-8-14-6-5-7-19(25)20(14)22-16;4*1-2-3;/h3*5-11,13,25H,3-4,12H2,1-2H3;4*1H3;/q;;;;;;;+3/p-3
• InChIKey: JPAZTJMICYRVOR-UHFFFAOYSA-K
• XLogP: 14.52
• TPSA: 284.16 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.35
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)?

The IUPAC name of tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) (CID 139128391) is tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+).

What is the SMILES notation for tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)?

The canonical SMILES for tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) is CC#N.CC#N.CC#N.CC#N.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.[La+3].

What is the InChIKey of tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)?

The InChIKey is JPAZTJMICYRVOR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C21H21N3O2.4C2H3N.La/c3*1-3-4-12-24-18-11-9-15(26-2)13-17(18)23-21(24)16-10-8-14-6-5-7-19(25)20(14)22-16;4*1-2-3;/h3*5-11,13,25H,3-4,12H2,1-2H3;4*1H3;/q;;;;;;;+3/p-3.

What are the key properties of tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)?

tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) has a molecular weight of 1342.35 g/mol, XLogP of 14.52, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) is sourced from PubChem (CID 139128391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).