tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide

C42H45I3LuN11 — CID 139129489

About tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide

tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide (PubChem CID 139129489) has the molecular formula C42H45I3LuN11 and a molecular weight of 1259.58 g/mol. Its IUPAC name is tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide.

Molecular Properties

• Compound Name: tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
• PubChem CID: 139129489
• Molecular Formula: C42H45I3LuN11
• Molecular Weight: 1259.58 g/mol
• Exact Mass: 1259.04
• IUPAC Name: tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
• SMILES: CC#N.CC#N.CC#N.[I-].[I-].[I-].[Lu+3].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
• InChI: InChI=1S/2C18H18N4.3C2H3N.3HI.Lu/c2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;3*1-2-3;;;;/h2*1-12H,13-15H2;3*1H3;3*1H;/q;;;;;;;;+3/p-3
• InChIKey: YIHRSEKFIJHGQS-UHFFFAOYSA-K
• XLogP: -1.25
• TPSA: 155.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.58
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide?

The IUPAC name of tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide (CID 139129489) is tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide.

What is the SMILES notation for tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide?

The canonical SMILES for tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide is CC#N.CC#N.CC#N.[I-].[I-].[I-].[Lu+3].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.

What is the InChIKey of tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide?

The InChIKey is YIHRSEKFIJHGQS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H18N4.3C2H3N.3HI.Lu/c2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;3*1-2-3;;;;/h2*1-12H,13-15H2;3*1H3;3*1H;/q;;;;;;;;+3/p-3.

What are the key properties of tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide?

tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide has a molecular weight of 1259.58 g/mol, XLogP of -1.25, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide is sourced from PubChem (CID 139129489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).