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

C42H45I3LaN11 — CID 139129486

IUPACtris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
SMILESCC#N.CC#N.CC#N.[I-].[I-].[I-].[La+3].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/2C18H18N4.3C2H3N.3HI.La/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
InChIKeyYAKCBCKEPIGOCD-UHFFFAOYSA-K
MW1223.52 g/mol
LogP-1.25
Rot. Bonds12

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

tris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide (PubChem CID 139129486) has the molecular formula C42H45I3LaN11 and a molecular weight of 1223.52 g/mol. Its IUPAC name is tris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide.

Molecular Properties

Compound Nametris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
PubChem CID139129486
Molecular FormulaC42H45I3LaN11
Molecular Weight1223.52 g/mol
Exact Mass1223.01
IUPAC Nametris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
SMILESCC#N.CC#N.CC#N.[I-].[I-].[I-].[La+3].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/2C18H18N4.3C2H3N.3HI.La/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
InChIKeyYAKCBCKEPIGOCD-UHFFFAOYSA-K
XLogP-1.25
TPSA155.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.52
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide?
The IUPAC name of tris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide (CID 139129486) is tris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide.
What is the SMILES notation for tris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide?
The canonical SMILES for tris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide is CC#N.CC#N.CC#N.[I-].[I-].[I-].[La+3].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of tris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide?
The InChIKey is YAKCBCKEPIGOCD-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H18N4.3C2H3N.3HI.La/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);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide?
tris(acetonitrile);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide has a molecular weight of 1223.52 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);lanthanum(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide is sourced from PubChem (CID 139129486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).