2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)

C43H44N5OPt+ — CID 168721362

About 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)

2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) (PubChem CID 168721362) has the molecular formula C43H44N5OPt+ and a molecular weight of 841.94 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+).

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)
• PubChem CID: 168721362
• Molecular Formula: C43H44N5OPt+
• Molecular Weight: 841.94 g/mol
• Exact Mass: 841.32
• IUPAC Name: 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]n(-c3ccccc3-[n+]3[c-]n(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c4ccccc43)c3cccnc23)c1.[Pt+2]
• InChI: InChI=1S/C43H44N5O.Pt/c1-41(2,3)28-20-22-44-32(24-28)30-26-46(37-19-14-21-45-39(30)37)33-15-10-11-16-34(33)47-27-48(36-18-13-12-17-35(36)47)38-25-29(42(4,5)6)23-31(40(38)49)43(7,8)9;/h10-25,49H,1-9H3;/q-1;+2
• InChIKey: VJBTYOJHJBIVHO-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.94
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)?

The IUPAC name of 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) (CID 168721362) is 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+).

What is the SMILES notation for 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)?

The canonical SMILES for 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) is CC(C)(C)c1ccnc(-c2[c-]n(-c3ccccc3-[n+]3[c-]n(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c4ccccc43)c3cccnc23)c1.[Pt+2].

What is the InChIKey of 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)?

The InChIKey is VJBTYOJHJBIVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N5O.Pt/c1-41(2,3)28-20-22-44-32(24-28)30-26-46(37-19-14-21-45-39(30)37)33-15-10-11-16-34(33)47-27-48(36-18-13-12-17-35(36)47)38-25-29(42(4,5)6)23-31(40(38)49)43(7,8)9;/h10-25,49H,1-9H3;/q-1;+2.

What are the key properties of 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)?

2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) has a molecular weight of 841.94 g/mol, XLogP of 9.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) is sourced from PubChem (CID 168721362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).