acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane

C41H56BCuN4 — CID 139134201

IUPACacetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane
SMILESCC#N.CC(C)N1CCN(C(C)C)CCN(C(C)C)CC1.[Cu+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C15H33N3.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;1-13(2)16-7-9-17(14(3)4)11-12-18(10-8-16)15(5)6;1-2-3;/h1-20H;13-15H,7-12H2,1-6H3;1H3;/q-1;;;+1
InChIKeyMROCROLIVWZBKX-UHFFFAOYSA-N
MW679.29 g/mol
LogP5.72
Rot. Bonds7

About acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane

acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane (PubChem CID 139134201) has the molecular formula C41H56BCuN4 and a molecular weight of 679.29 g/mol. Its IUPAC name is acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane.

Molecular Properties

Compound Nameacetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane
PubChem CID139134201
Molecular FormulaC41H56BCuN4
Molecular Weight679.29 g/mol
Exact Mass678.39
IUPAC Nameacetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane
SMILESCC#N.CC(C)N1CCN(C(C)C)CCN(C(C)C)CC1.[Cu+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C15H33N3.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;1-13(2)16-7-9-17(14(3)4)11-12-18(10-8-16)15(5)6;1-2-3;/h1-20H;13-15H,7-12H2,1-6H3;1H3;/q-1;;;+1
InChIKeyMROCROLIVWZBKX-UHFFFAOYSA-N
XLogP5.72
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.29
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane with MolForge

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Related Compounds

dimethylphosphanium;tetraphenylboranuide
CID 174900648
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CID 134380011
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2-(2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile
CID 84744367
bis(acetonitrile);1,1'-biphenyl
CID 175366291
4-anilino-1-propan-2-ylpiperidine-4-carbonitrile
CID 54886760
4-oxo-3-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butanenitrile
CID 75448606
2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile
CID 84745698
2-(5-chloro-1-methyl-2-phenylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile
CID 84745544
1-(1-phenylethenyl)-4-propan-2-ylpiperazine
CID 122606078
(1S,2R)-1,2-diphenyl-2-(4-propan-2-ylpiperazin-1-yl)ethanol
CID 156874696
acetonitrile;cumene
CID 141203612

Frequently Asked Questions

What is the IUPAC name of acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane?
The IUPAC name of acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane (CID 139134201) is acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane.
What is the SMILES notation for acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane?
The canonical SMILES for acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane is CC#N.CC(C)N1CCN(C(C)C)CCN(C(C)C)CC1.[Cu+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane?
The InChIKey is MROCROLIVWZBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C15H33N3.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;1-13(2)16-7-9-17(14(3)4)11-12-18(10-8-16)15(5)6;1-2-3;/h1-20H;13-15H,7-12H2,1-6H3;1H3;/q-1;;;+1.
What are the key properties of acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane?
acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane has a molecular weight of 679.29 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;copper(1+);tetraphenylboranuide;1,4,7-tri(propan-2-yl)-1,4,7-triazonane is sourced from PubChem (CID 139134201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).