4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+)

C46H40N4OPt — CID 156667162

About 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+)

4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+) (PubChem CID 156667162) has the molecular formula C46H40N4OPt and a molecular weight of 859.93 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+).

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+)
• PubChem CID: 156667162
• Molecular Formula: C46H40N4OPt
• Molecular Weight: 859.93 g/mol
• Exact Mass: 859.29
• IUPAC Name: 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+)
• SMILES: CC(C)(C)Cc1ccnc2c1ccc1c(-c3[c-]c(Oc4[c-]c(-c5nccc6c5ccc5c(CC(C)(C)C)ccnc56)ccc4)ccc3)nccc12.[Pt+2]
• InChI: InChI=1S/C46H40N4O.Pt/c1-45(2,3)27-31-17-21-49-43-35(31)13-15-37-39(43)19-23-47-41(37)29-9-7-11-33(25-29)51-34-12-8-10-30(26-34)42-38-16-14-36-32(28-46(4,5)6)18-22-50-44(36)40(38)20-24-48-42;/h7-24H,27-28H2,1-6H3;/q-2;+2
• InChIKey: VLZDTHDBGYPTMN-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.93
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+)?

The IUPAC name of 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+) (CID 156667162) is 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+).

What is the SMILES notation for 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+)?

The canonical SMILES for 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+) is CC(C)(C)Cc1ccnc2c1ccc1c(-c3[c-]c(Oc4[c-]c(-c5nccc6c5ccc5c(CC(C)(C)C)ccnc56)ccc4)ccc3)nccc12.[Pt+2].

What is the InChIKey of 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+)?

The InChIKey is VLZDTHDBGYPTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4O.Pt/c1-45(2,3)27-31-17-21-49-43-35(31)13-15-37-39(43)19-23-47-41(37)29-9-7-11-33(25-29)51-34-12-8-10-30(26-34)42-38-16-14-36-32(28-46(4,5)6)18-22-50-44(36)40(38)20-24-48-42;/h7-24H,27-28H2,1-6H3;/q-2;+2.

What are the key properties of 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+)?

4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+) has a molecular weight of 859.93 g/mol, XLogP of 11.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-7-[3-[3-[4-(2,2-dimethylpropyl)-1,8-phenanthrolin-7-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1,8-phenanthroline;platinum(2+) is sourced from PubChem (CID 156667162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).