tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate

C64H80Cl14Cu3F18N12P3 — CID 139162535

About tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate

tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate (PubChem CID 139162535) has the molecular formula C64H80Cl14Cu3F18N12P3 and a molecular weight of 2139.29 g/mol. Its IUPAC name is tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate.

Molecular Properties

• Compound Name: tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate
• PubChem CID: 139162535
• Molecular Formula: C64H80Cl14Cu3F18N12P3
• Molecular Weight: 2139.29 g/mol
• Exact Mass: 2129.91
• IUPAC Name: tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate
• SMILES: CC#N.CC#N.CC#N.CCc1c(CN(Cc2ccccn2)Cc2ccccn2)c(CC)c(CN(Cc2ccccn2)Cc2ccccn2)c(CC)c1CN(Cc1ccccn1)Cc1ccccn1.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+].[Cu+].[Cu+]
• InChI: InChI=1S/C51H57N9.3C2H3N.7CH2Cl2.3Cu.3F6P/c1-4-46-49(37-58(31-40-19-7-13-25-52-40)32-41-20-8-14-26-53-41)47(5-2)51(39-60(35-44-23-11-17-29-56-44)36-45-24-12-18-30-57-45)48(6-3)50(46)38-59(33-42-21-9-15-27-54-42)34-43-22-10-16-28-55-43;3*1-2-3;7*2-1-3;;;;3*1-7(2,3,4,5)6/h7-30H,4-6,31-39H2,1-3H3;3*1H3;7*1H2;;;;;;/q;;;;;;;;;;;3*+1;3*-1
• InChIKey: VUWMBWNIQDLCRA-UHFFFAOYSA-N
• XLogP: 31.03
• TPSA: 158.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2139.29
LogP ≤ 5	31.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate?

The IUPAC name of tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate (CID 139162535) is tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate.

What is the SMILES notation for tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate?

The canonical SMILES for tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate is CC#N.CC#N.CC#N.CCc1c(CN(Cc2ccccn2)Cc2ccccn2)c(CC)c(CN(Cc2ccccn2)Cc2ccccn2)c(CC)c1CN(Cc1ccccn1)Cc1ccccn1.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+].[Cu+].[Cu+].

What is the InChIKey of tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate?

The InChIKey is VUWMBWNIQDLCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N9.3C2H3N.7CH2Cl2.3Cu.3F6P/c1-4-46-49(37-58(31-40-19-7-13-25-52-40)32-41-20-8-14-26-53-41)47(5-2)51(39-60(35-44-23-11-17-29-56-44)36-45-24-12-18-30-57-45)48(6-3)50(46)38-59(33-42-21-9-15-27-54-42)34-43-22-10-16-28-55-43;3*1-2-3;7*2-1-3;;;;3*1-7(2,3,4,5)6/h7-30H,4-6,31-39H2,1-3H3;3*1H3;7*1H2;;;;;;/q;;;;;;;;;;;3*+1;3*-1.

What are the key properties of tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate?

tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate has a molecular weight of 2139.29 g/mol, XLogP of 31.03, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate is sourced from PubChem (CID 139162535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).