copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate

C31H41CuF6N4OP — CID 139134175

IUPACcopper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate
SMILESCC#N.CC(C)(C)c1cc(CN(CCc2ccccn2)CCc2ccccn2)c([O-])c(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.[Cu+2]
InChIInChI=1S/C29H39N3O.C2H3N.Cu.F6P/c1-28(2,3)23-19-22(27(33)26(20-23)29(4,5)6)21-32(17-13-24-11-7-9-15-30-24)18-14-25-12-8-10-16-31-25;1-2-3;;1-7(2,3,4,5)6/h7-12,15-16,19-20,33H,13-14,17-18,21H2,1-6H3;1H3;;/q;;+2;-1/p-1
InChIKeyVYRYGPCROUPRFU-UHFFFAOYSA-M
MW694.20 g/mol
LogP9.34
Rot. Bonds8

About copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate

copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate (PubChem CID 139134175) has the molecular formula C31H41CuF6N4OP and a molecular weight of 694.20 g/mol. Its IUPAC name is copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate.

Molecular Properties

Compound Namecopper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate
PubChem CID139134175
Molecular FormulaC31H41CuF6N4OP
Molecular Weight694.20 g/mol
Exact Mass693.22
IUPAC Namecopper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate
SMILESCC#N.CC(C)(C)c1cc(CN(CCc2ccccn2)CCc2ccccn2)c([O-])c(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.[Cu+2]
InChIInChI=1S/C29H39N3O.C2H3N.Cu.F6P/c1-28(2,3)23-19-22(27(33)26(20-23)29(4,5)6)21-32(17-13-24-11-7-9-15-30-24)18-14-25-12-8-10-16-31-25;1-2-3;;1-7(2,3,4,5)6/h7-12,15-16,19-20,33H,13-14,17-18,21H2,1-6H3;1H3;;/q;;+2;-1/p-1
InChIKeyVYRYGPCROUPRFU-UHFFFAOYSA-M
XLogP9.34
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.20
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate 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 copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate?
The IUPAC name of copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate (CID 139134175) is copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate.
What is the SMILES notation for copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate?
The canonical SMILES for copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate is CC#N.CC(C)(C)c1cc(CN(CCc2ccccn2)CCc2ccccn2)c([O-])c(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.[Cu+2].
What is the InChIKey of copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate?
The InChIKey is VYRYGPCROUPRFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H39N3O.C2H3N.Cu.F6P/c1-28(2,3)23-19-22(27(33)26(20-23)29(4,5)6)21-32(17-13-24-11-7-9-15-30-24)18-14-25-12-8-10-16-31-25;1-2-3;;1-7(2,3,4,5)6/h7-12,15-16,19-20,33H,13-14,17-18,21H2,1-6H3;1H3;;/q;;+2;-1/p-1.
What are the key properties of copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate?
copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate has a molecular weight of 694.20 g/mol, XLogP of 9.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetonitrile;2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenolate;hexafluorophosphate is sourced from PubChem (CID 139134175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).