acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate)

C31H31F9LaN7O9S3 — CID 139152415

About acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate)

acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate) (PubChem CID 139152415) has the molecular formula C31H31F9LaN7O9S3 and a molecular weight of 1051.72 g/mol. Its IUPAC name is acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate)
• PubChem CID: 139152415
• Molecular Formula: C31H31F9LaN7O9S3
• Molecular Weight: 1051.72 g/mol
• Exact Mass: 1051.03
• IUPAC Name: acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate)
• SMILES: CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[La+3].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
• InChI: InChI=1S/C26H28N6.C2H3N.3CHF3O3S.La/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26;1-2-3;3*2-1(3,4)8(5,6)7;/h1-16H,17-22H2;1H3;3*(H,5,6,7);/q;;;;;+3/p-3
• InChIKey: FRBUWEZAVGKCOD-UHFFFAOYSA-K
• XLogP: 4.66
• TPSA: 253.43 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.72
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate)?

The IUPAC name of acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate) (CID 139152415) is acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate).

What is the SMILES notation for acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate)?

The canonical SMILES for acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate) is CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[La+3].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.

What is the InChIKey of acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate)?

The InChIKey is FRBUWEZAVGKCOD-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H28N6.C2H3N.3CHF3O3S.La/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26;1-2-3;3*2-1(3,4)8(5,6)7;/h1-16H,17-22H2;1H3;3*(H,5,6,7);/q;;;;;+3/p-3.

What are the key properties of acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate)?

acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate) has a molecular weight of 1051.72 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;lanthanum(3+);N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139152415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).