2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)

C41H41N4OPt+ — CID 164823467

About 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)

2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) (PubChem CID 164823467) has the molecular formula C41H41N4OPt+ and a molecular weight of 800.88 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+).

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)
• PubChem CID: 164823467
• Molecular Formula: C41H41N4OPt+
• Molecular Weight: 800.88 g/mol
• Exact Mass: 800.29
• IUPAC Name: 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)
• SMILES: CC(C)(C)c1cc(-n2[c-][n+](C(C)(C)c3ccc4c5ccccc5n(-c5[c-]cccc5)c4n3)c3ccccc32)c(O)c(C(C)(C)C)c1.[Pt+2]
• InChI: InChI=1S/C41H41N4O.Pt/c1-39(2,3)27-24-31(40(4,5)6)37(46)35(25-27)43-26-44(34-21-15-14-20-33(34)43)41(7,8)36-23-22-30-29-18-12-13-19-32(29)45(38(30)42-36)28-16-10-9-11-17-28;/h9-16,18-25,46H,1-8H3;/q-1;+2
• InChIKey: AJWPHNKRYGKWPQ-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 46.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.88
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)?

The IUPAC name of 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) (CID 164823467) is 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+).

What is the SMILES notation for 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)?

The canonical SMILES for 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) is CC(C)(C)c1cc(-n2[c-][n+](C(C)(C)c3ccc4c5ccccc5n(-c5[c-]cccc5)c4n3)c3ccccc32)c(O)c(C(C)(C)C)c1.[Pt+2].

What is the InChIKey of 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)?

The InChIKey is AJWPHNKRYGKWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N4O.Pt/c1-39(2,3)27-24-31(40(4,5)6)37(46)35(25-27)43-26-44(34-21-15-14-20-33(34)43)41(7,8)36-23-22-30-29-18-12-13-19-32(29)45(38(30)42-36)28-16-10-9-11-17-28;/h9-16,18-25,46H,1-8H3;/q-1;+2.

What are the key properties of 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)?

2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) has a molecular weight of 800.88 g/mol, XLogP of 9.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3-[2-(9-phenylpyrido[2,3-b]indol-2-yl)propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) is sourced from PubChem (CID 164823467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).