3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum

C31H33N2O2Pt- — CID 58019486

About 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum

3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum (PubChem CID 58019486) has the molecular formula C31H33N2O2Pt- and a molecular weight of 660.70 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum
• PubChem CID: 58019486
• Molecular Formula: C31H33N2O2Pt-
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.22
• IUPAC Name: 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum
• SMILES: CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.CC(O)CC(C)O.[Pt]
• InChI: InChI=1S/C26H21N2.C5H12O2.Pt/c1-26(2,3)18-14-12-17(13-15-18)23-16-27-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25(24)28-23;1-4(6)3-5(2)7;/h4-9,11-16H,1-3H3;4-7H,3H2,1-2H3;/q-1
• InChIKey: ZHBCKSWWFDBJNX-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum?

The IUPAC name of 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum (CID 58019486) is 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum.

What is the SMILES notation for 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum?

The canonical SMILES for 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum is CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.CC(O)CC(C)O.[Pt].

What is the InChIKey of 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum?

The InChIKey is ZHBCKSWWFDBJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2.C5H12O2.Pt/c1-26(2,3)18-14-12-17(13-15-18)23-16-27-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25(24)28-23;1-4(6)3-5(2)7;/h4-9,11-16H,1-3H3;4-7H,3H2,1-2H3;/q-1;;.

What are the key properties of 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum?

3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum has a molecular weight of 660.70 g/mol, XLogP of 6.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum is sourced from PubChem (CID 58019486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).