tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide)

C102H94B2Cu2N12O — CID 139156241

About tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide)

tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide) (PubChem CID 139156241) has the molecular formula C102H94B2Cu2N12O and a molecular weight of 1652.67 g/mol. Its IUPAC name is tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide).

Molecular Properties

• Compound Name: tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide)
• PubChem CID: 139156241
• Molecular Formula: C102H94B2Cu2N12O
• Molecular Weight: 1652.67 g/mol
• Exact Mass: 1650.65
• IUPAC Name: tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide)
• SMILES: CC(C)=O.[Cu+].[Cu+].c1ccc(CN(Cc2ccccn2)c2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)c2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)c2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C24H20B.3C17H16N4.C3H6O.2Cu/c2*1-5-13-21(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;3*1-4-10-18-15(7-1)13-21(17-9-3-6-12-20-17)14-16-8-2-5-11-19-16;1-3(2)4;;/h2*1-20H;3*1-12H,13-14H2;1-2H3;;/q2*-1;;;;;2*+1
• InChIKey: FTVUFZSVRDPWAS-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 142.80 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.67
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide)?

The IUPAC name of tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide) (CID 139156241) is tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide).

What is the SMILES notation for tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide)?

The canonical SMILES for tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide) is CC(C)=O.[Cu+].[Cu+].c1ccc(CN(Cc2ccccn2)c2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)c2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)c2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide)?

The InChIKey is FTVUFZSVRDPWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20B.3C17H16N4.C3H6O.2Cu/c2*1-5-13-21(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;3*1-4-10-18-15(7-1)13-21(17-9-3-6-12-20-17)14-16-8-2-5-11-19-16;1-3(2)4;;/h2*1-20H;3*1-12H,13-14H2;1-2H3;;/q2*-1;;;;;2*+1.

What are the key properties of tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide)?

tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide) has a molecular weight of 1652.67 g/mol, XLogP of 15.95, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris(N,N-bis(pyridin-2-ylmethyl)pyridin-2-amine);bis(copper(1+));propan-2-one;bis(tetraphenylboranuide) is sourced from PubChem (CID 139156241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).