dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate

C52H64F12N6O2P2S2Zn2 — CID 139134174

IUPACdizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate
SMILESCSc1cc(C(C)(C)C)cc(CN(CCc2ccccn2)CCc2ccccn2)c1[O-].CSc1cc(C(C)(C)C)cc(CN(CCc2ccccn2)CCc2ccccn2)c1[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/2C26H33N3OS.2F6P.2Zn/c2*1-26(2,3)21-17-20(25(30)24(18-21)31-4)19-29(15-11-22-9-5-7-13-27-22)16-12-23-10-6-8-14-28-23;2*1-7(2,3,4,5)6;;/h2*5-10,13-14,17-18,30H,11-12,15-16,19H2,1-4H3;;;;/q;;2*-1;2*+2/p-2
InChIKeyWODATPXFDWGSCU-UHFFFAOYSA-L
MW1289.96 g/mol
LogP16.47
Rot. Bonds18

About dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate

dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate (PubChem CID 139134174) has the molecular formula C52H64F12N6O2P2S2Zn2 and a molecular weight of 1289.96 g/mol. Its IUPAC name is dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate.

Molecular Properties

Compound Namedizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate
PubChem CID139134174
Molecular FormulaC52H64F12N6O2P2S2Zn2
Molecular Weight1289.96 g/mol
Exact Mass1286.24
IUPAC Namedizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate
SMILESCSc1cc(C(C)(C)C)cc(CN(CCc2ccccn2)CCc2ccccn2)c1[O-].CSc1cc(C(C)(C)C)cc(CN(CCc2ccccn2)CCc2ccccn2)c1[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/2C26H33N3OS.2F6P.2Zn/c2*1-26(2,3)21-17-20(25(30)24(18-21)31-4)19-29(15-11-22-9-5-7-13-27-22)16-12-23-10-6-8-14-28-23;2*1-7(2,3,4,5)6;;/h2*5-10,13-14,17-18,30H,11-12,15-16,19H2,1-4H3;;;;/q;;2*-1;2*+2/p-2
InChIKeyWODATPXFDWGSCU-UHFFFAOYSA-L
XLogP16.47
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.96
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate?
The IUPAC name of dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate (CID 139134174) is dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate.
What is the SMILES notation for dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate?
The canonical SMILES for dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate is CSc1cc(C(C)(C)C)cc(CN(CCc2ccccn2)CCc2ccccn2)c1[O-].CSc1cc(C(C)(C)C)cc(CN(CCc2ccccn2)CCc2ccccn2)c1[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate?
The InChIKey is WODATPXFDWGSCU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H33N3OS.2F6P.2Zn/c2*1-26(2,3)21-17-20(25(30)24(18-21)31-4)19-29(15-11-22-9-5-7-13-27-22)16-12-23-10-6-8-14-28-23;2*1-7(2,3,4,5)6;;/h2*5-10,13-14,17-18,30H,11-12,15-16,19H2,1-4H3;;;;/q;;2*-1;2*+2/p-2.
What are the key properties of dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate?
dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate has a molecular weight of 1289.96 g/mol, XLogP of 16.47, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4-tert-butyl-6-methylsulfanylphenolate);dihexafluorophosphate is sourced from PubChem (CID 139134174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).