acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide

C44H41BCuN5 — CID 139132653

IUPACacetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide
SMILESCC#N.[Cu+].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C18H18N4.C2H3N.Cu/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;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;1-2-3;/h1-20H;1-12H,13-15H2;1H3;/q-1;;;+1
InChIKeyNXKLSLJAGHDIPR-UHFFFAOYSA-N
MW714.21 g/mol
LogP6.67
Rot. Bonds10

About acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide

acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide (PubChem CID 139132653) has the molecular formula C44H41BCuN5 and a molecular weight of 714.21 g/mol. Its IUPAC name is acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide.

Molecular Properties

Compound Nameacetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide
PubChem CID139132653
Molecular FormulaC44H41BCuN5
Molecular Weight714.21 g/mol
Exact Mass713.28
IUPAC Nameacetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide
SMILESCC#N.[Cu+].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C18H18N4.C2H3N.Cu/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;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;1-2-3;/h1-20H;1-12H,13-15H2;1H3;/q-1;;;+1
InChIKeyNXKLSLJAGHDIPR-UHFFFAOYSA-N
XLogP6.67
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.21
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide?
The IUPAC name of acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide (CID 139132653) is acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide.
What is the SMILES notation for acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide?
The canonical SMILES for acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide is CC#N.[Cu+].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide?
The InChIKey is NXKLSLJAGHDIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C18H18N4.C2H3N.Cu/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;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;1-2-3;/h1-20H;1-12H,13-15H2;1H3;/q-1;;;+1.
What are the key properties of acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide?
acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide has a molecular weight of 714.21 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;copper(1+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide is sourced from PubChem (CID 139132653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).