calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate)

C122H96CaCl4Mn4N4O18 — CID 139187642

About calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate)

calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate) (PubChem CID 139187642) has the molecular formula C122H96CaCl4Mn4N4O18 and a molecular weight of 2307.76 g/mol. Its IUPAC name is calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate).

Molecular Properties

• Compound Name: calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate)
• PubChem CID: 139187642
• Molecular Formula: C122H96CaCl4Mn4N4O18
• Molecular Weight: 2307.76 g/mol
• Exact Mass: 2304.26
• IUPAC Name: calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate)
• SMILES: C1CCOC1.C1CCOC1.ClCCl.ClCCl.O=C([O-])c1ccccc1-c1cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)c1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Ca+2].[Mn+2].[Mn+2].[Mn+3].[Mn+3].[O-2].[O-2]
• InChI: InChI=1S/C47H32N4O4.5C13H10O2.2C4H8O.2CH2Cl2.Ca.4Mn.2O/c52-45(53)38-18-2-1-15-35(38)32-29-33(36-16-3-5-19-39(36)46(54,41-21-7-11-25-48-41)42-22-8-12-26-49-42)31-34(30-32)37-17-4-6-20-40(37)47(55,43-23-9-13-27-50-43)44-24-10-14-28-51-44;5*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-2-4-5-3-1;2*2-1-3;;;;;;;/h1-31H,(H,52,53);5*1-9H,(H,14,15);2*1-4H2;2*1H2;;;;;;;/q-2;;;;;;;;;;3*+2;2*+3;2*-2/p-6
• InChIKey: HMTNBYAWZADTIZ-UHFFFAOYSA-H
• XLogP: 18.33
• TPSA: 413.92 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2307.76
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate)?

The IUPAC name of calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate) (CID 139187642) is calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate).

What is the SMILES notation for calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate)?

The canonical SMILES for calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate) is C1CCOC1.C1CCOC1.ClCCl.ClCCl.O=C([O-])c1ccccc1-c1cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)cc(-c2ccccc2C([O-])(c2ccccn2)c2ccccn2)c1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Ca+2].[Mn+2].[Mn+2].[Mn+3].[Mn+3].[O-2].[O-2].

What is the InChIKey of calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate)?

The InChIKey is HMTNBYAWZADTIZ-UHFFFAOYSA-H. The full InChI is InChI=1S/C47H32N4O4.5C13H10O2.2C4H8O.2CH2Cl2.Ca.4Mn.2O/c52-45(53)38-18-2-1-15-35(38)32-29-33(36-16-3-5-19-39(36)46(54,41-21-7-11-25-48-41)42-22-8-12-26-49-42)31-34(30-32)37-17-4-6-20-40(37)47(55,43-23-9-13-27-50-43)44-24-10-14-28-51-44;5*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-2-4-5-3-1;2*2-1-3;;;;;;;/h1-31H,(H,52,53);5*1-9H,(H,14,15);2*1-4H2;2*1H2;;;;;;;/q-2;;;;;;;;;;3*+2;2*+3;2*-2/p-6.

What are the key properties of calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate)?

calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate) has a molecular weight of 2307.76 g/mol, XLogP of 18.33, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]benzoate;bis(dichloromethane);bis(manganese(2+));bis(manganese(3+));oxolane;bis(oxygen(2-));pentakis(2-phenylbenzoate) is sourced from PubChem (CID 139187642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).