zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate

C29H34F12N6O3P2Zn2 — CID 90472653

About zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate

zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate (PubChem CID 90472653) has the molecular formula C29H34F12N6O3P2Zn2 and a molecular weight of 935.33 g/mol. Its IUPAC name is zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate.

Molecular Properties

• Compound Name: zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
• PubChem CID: 90472653
• Molecular Formula: C29H34F12N6O3P2Zn2
• Molecular Weight: 935.33 g/mol
• Exact Mass: 932.06
• IUPAC Name: zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
• SMILES: CC(=O)O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.OC(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[Zn+2].[Zn]
• InChI: InChI=1S/C27H30N6O.C2H4O2.2F6P.2Zn/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;1-2(3)4;2*1-7(2,3,4,5)6;;/h1-16,27,34H,17-22H2;1H3,(H,3,4);;;;/q;;2*-1;;+2
• InChIKey: JCTSCNBCJWFNLQ-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.33
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate?

The IUPAC name of zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate (CID 90472653) is zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate.

What is the SMILES notation for zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate?

The canonical SMILES for zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate is CC(=O)O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.OC(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[Zn+2].[Zn].

What is the InChIKey of zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate?

The InChIKey is JCTSCNBCJWFNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O.C2H4O2.2F6P.2Zn/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;1-2(3)4;2*1-7(2,3,4,5)6;;/h1-16,27,34H,17-22H2;1H3,(H,3,4);;;;/q;;2*-1;;+2.

What are the key properties of zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate?

zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate has a molecular weight of 935.33 g/mol, XLogP of 10.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate is sourced from PubChem (CID 90472653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).