hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide)

C84H98B2Cu2N18Se6 — CID 139179795

IUPAChexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.Cc1cc(C)c(-n2cc[n+]([BH-]([n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])[n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])c2[Se-])c(C)c1.Cc1cc(C)c(-n2cc[n+]([BH-]([n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])[n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])c2[Se-])c(C)c1.[Cu+].[Cu+]
InChIInChI=1S/2C36H41BN6Se3.6C2H3N.2Cu/c2*1-22-16-25(4)31(26(5)17-22)38-10-13-41(34(38)44)37(42-14-11-39(35(42)45)32-27(6)18-23(2)19-28(32)7)43-15-12-40(36(43)46)33-29(8)20-24(3)21-30(33)9;6*1-2-3;;/h2*10-21,37H,1-9H3,(H-2,44,45,46);6*1H3;;/q;;;;;;;;2*+1/p-2
InChIKeySGWCIUAJTFFWJT-UHFFFAOYSA-L
MW1982.31 g/mol
LogP6.65
Rot. Bonds12

About hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide)

hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide) (PubChem CID 139179795) has the molecular formula C84H98B2Cu2N18Se6 and a molecular weight of 1982.31 g/mol. Its IUPAC name is hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide).

Molecular Properties

Compound Namehexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide)
PubChem CID139179795
Molecular FormulaC84H98B2Cu2N18Se6
Molecular Weight1982.31 g/mol
Exact Mass1986.20
IUPAC Namehexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.Cc1cc(C)c(-n2cc[n+]([BH-]([n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])[n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])c2[Se-])c(C)c1.Cc1cc(C)c(-n2cc[n+]([BH-]([n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])[n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])c2[Se-])c(C)c1.[Cu+].[Cu+]
InChIInChI=1S/2C36H41BN6Se3.6C2H3N.2Cu/c2*1-22-16-25(4)31(26(5)17-22)38-10-13-41(34(38)44)37(42-14-11-39(35(42)45)32-27(6)18-23(2)19-28(32)7)43-15-12-40(36(43)46)33-29(8)20-24(3)21-30(33)9;6*1-2-3;;/h2*10-21,37H,1-9H3,(H-2,44,45,46);6*1H3;;/q;;;;;;;;2*+1/p-2
InChIKeySGWCIUAJTFFWJT-UHFFFAOYSA-L
XLogP6.65
TPSA195.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001982.31
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide)?
The IUPAC name of hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide) (CID 139179795) is hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide).
What is the SMILES notation for hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide)?
The canonical SMILES for hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide) is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.Cc1cc(C)c(-n2cc[n+]([BH-]([n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])[n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])c2[Se-])c(C)c1.Cc1cc(C)c(-n2cc[n+]([BH-]([n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])[n+]3ccn(-c4c(C)cc(C)cc4C)c3[Se-])c2[Se-])c(C)c1.[Cu+].[Cu+].
What is the InChIKey of hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide)?
The InChIKey is SGWCIUAJTFFWJT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C36H41BN6Se3.6C2H3N.2Cu/c2*1-22-16-25(4)31(26(5)17-22)38-10-13-41(34(38)44)37(42-14-11-39(35(42)45)32-27(6)18-23(2)19-28(32)7)43-15-12-40(36(43)46)33-29(8)20-24(3)21-30(33)9;6*1-2-3;;/h2*10-21,37H,1-9H3,(H-2,44,45,46);6*1H3;;/q;;;;;;;;2*+1/p-2.
What are the key properties of hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide)?
hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide) has a molecular weight of 1982.31 g/mol, XLogP of 6.65, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(acetonitrile);bis(copper(1+));bis(tris[2-selenido-3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]boranuide) is sourced from PubChem (CID 139179795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).