dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate

C68H56N8O10S2Zn2 — CID 139187406

About dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate

dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate (PubChem CID 139187406) has the molecular formula C68H56N8O10S2Zn2 and a molecular weight of 1340.16 g/mol. Its IUPAC name is dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate.

Molecular Properties

• Compound Name: dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate
• PubChem CID: 139187406
• Molecular Formula: C68H56N8O10S2Zn2
• Molecular Weight: 1340.16 g/mol
• Exact Mass: 1336.21
• IUPAC Name: dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate
• SMILES: CO.CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2].[Zn+2].c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
• InChI: InChI=1S/2C33H24N4.2CH4O.2H2O4S.2Zn/c2*1-3-11-27(12-4-1)37(28-13-5-2-6-14-28)29-19-17-25(18-20-29)26-23-32(30-15-7-9-21-34-30)36-33(24-26)31-16-8-10-22-35-31;2*1-2;2*1-5(2,3)4;;/h2*1-24H;2*2H,1H3;2*(H2,1,2,3,4);;/q;;;;;;2*+2/p-4
• InChIKey: YSWYFHHNKWRHDD-UHFFFAOYSA-J
• XLogP: 13.22
• TPSA: 284.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.16
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate?

The IUPAC name of dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate (CID 139187406) is dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate.

What is the SMILES notation for dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate?

The canonical SMILES for dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate is CO.CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2].[Zn+2].c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.

What is the InChIKey of dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate?

The InChIKey is YSWYFHHNKWRHDD-UHFFFAOYSA-J. The full InChI is InChI=1S/2C33H24N4.2CH4O.2H2O4S.2Zn/c2*1-3-11-27(12-4-1)37(28-13-5-2-6-14-28)29-19-17-25(18-20-29)26-23-32(30-15-7-9-21-34-30)36-33(24-26)31-16-8-10-22-35-31;2*1-2;2*1-5(2,3)4;;/h2*1-24H;2*2H,1H3;2*(H2,1,2,3,4);;/q;;;;;;2*+2/p-4.

What are the key properties of dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate?

dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate has a molecular weight of 1340.16 g/mol, XLogP of 13.22, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diphenylaniline);methanol;disulfate is sourced from PubChem (CID 139187406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).