3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+)

C58H42N4OPt+4 — CID 164731763

About 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+)

3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+) (PubChem CID 164731763) has the molecular formula C58H42N4OPt+4 and a molecular weight of 1006.08 g/mol. Its IUPAC name is 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+).

Molecular Properties

• Compound Name: 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+)
• PubChem CID: 164731763
• Molecular Formula: C58H42N4OPt+4
• Molecular Weight: 1006.08 g/mol
• Exact Mass: 1005.30
• IUPAC Name: 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+)
• SMILES: CC(C)(C)c1ccc([N+]2=C=[N+](c3[c-]c(Oc4[c-]c([N+]5=C=[N+](c6c(-c7ccccc7)cccc6-c6ccccc6)c6c5ccc5ccccc65)ccc4)ccc3)c3ccccc32)cc1.[Pt+2]
• InChI: InChI=1S/C58H42N4O.Pt/c1-58(2,3)44-32-34-45(35-33-44)59-39-60(54-30-13-12-29-53(54)59)46-22-14-24-48(37-46)63-49-25-15-23-47(38-49)61-40-62(57-52-26-11-10-21-43(52)31-36-55(57)61)56-50(41-17-6-4-7-18-41)27-16-28-51(56)42-19-8-5-9-20-42;/h4-36H,1-3H3;/q2*+2
• InChIKey: PFWPSRIKTXOSQN-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 21.27 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.08
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+)?

The IUPAC name of 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+) (CID 164731763) is 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+).

What is the SMILES notation for 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+)?

The canonical SMILES for 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+) is CC(C)(C)c1ccc([N+]2=C=[N+](c3[c-]c(Oc4[c-]c([N+]5=C=[N+](c6c(-c7ccccc7)cccc6-c6ccccc6)c6c5ccc5ccccc65)ccc4)ccc3)c3ccccc32)cc1.[Pt+2].

What is the InChIKey of 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+)?

The InChIKey is PFWPSRIKTXOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4O.Pt/c1-58(2,3)44-32-34-45(35-33-44)59-39-60(54-30-13-12-29-53(54)59)46-22-14-24-48(37-46)63-49-25-15-23-47(38-49)61-40-62(57-52-26-11-10-21-43(52)31-36-55(57)61)56-50(41-17-6-4-7-18-41)27-16-28-51(56)42-19-8-5-9-20-42;/h4-36H,1-3H3;/q2*+2.

What are the key properties of 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+)?

3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+) has a molecular weight of 1006.08 g/mol, XLogP of 14.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-(4-tert-butylphenyl)benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium;platinum(2+) is sourced from PubChem (CID 164731763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).