anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline)

C96H58Cd2N8O12 — CID 139197517

About anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline)

anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline) (PubChem CID 139197517) has the molecular formula C96H58Cd2N8O12 and a molecular weight of 1740.39 g/mol. Its IUPAC name is anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline).

Molecular Properties

• Compound Name: anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline)
• PubChem CID: 139197517
• Molecular Formula: C96H58Cd2N8O12
• Molecular Weight: 1740.39 g/mol
• Exact Mass: 1742.22
• IUPAC Name: anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline)
• SMILES: O=C([O-])c1c2ccccc2c(C(=O)O)c2ccccc12.O=C([O-])c1c2ccccc2c(C(=O)O)c2ccccc12.O=C([O-])c1c2ccccc2c(C(=O)[O-])c2ccccc12.[Cd+2].[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/3C16H10O4.4C12H8N2.2Cd/c3*17-15(18)13-9-5-1-2-6-10(9)14(16(19)20)12-8-4-3-7-11(12)13;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h3*1-8H,(H,17,18)(H,19,20);4*1-8H;;/q;;;;;;;2*+2/p-4
• InChIKey: CFNNOGBQYABHQH-UHFFFAOYSA-J
• XLogP: 15.96
• TPSA: 338.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.39
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline)?

The IUPAC name of anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline) (CID 139197517) is anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline).

What is the SMILES notation for anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline)?

The canonical SMILES for anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline) is O=C([O-])c1c2ccccc2c(C(=O)O)c2ccccc12.O=C([O-])c1c2ccccc2c(C(=O)O)c2ccccc12.O=C([O-])c1c2ccccc2c(C(=O)[O-])c2ccccc12.[Cd+2].[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline)?

The InChIKey is CFNNOGBQYABHQH-UHFFFAOYSA-J. The full InChI is InChI=1S/3C16H10O4.4C12H8N2.2Cd/c3*17-15(18)13-9-5-1-2-6-10(9)14(16(19)20)12-8-4-3-7-11(12)13;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h3*1-8H,(H,17,18)(H,19,20);4*1-8H;;/q;;;;;;;2*+2/p-4.

What are the key properties of anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline)?

anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline) has a molecular weight of 1740.39 g/mol, XLogP of 15.96, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for anthracene-9,10-dicarboxylate;bis(cadmium(2+));bis(10-carboxyanthracene-9-carboxylate);tetrakis(1,10-phenanthroline) is sourced from PubChem (CID 139197517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).