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

C45H49N4OPt+ — CID 164823415

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

2,4-ditert-butyl-6-[3-[2-[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) (PubChem CID 164823415) has the molecular formula C45H49N4OPt+ and a molecular weight of 856.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[2-[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-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-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)
• PubChem CID: 164823415
• Molecular Formula: C45H49N4OPt+
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.35
• IUPAC Name: 2,4-ditert-butyl-6-[3-[2-[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(C(C)(C)[n+]4[c-]n(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c5ccccc54)ccc3c3ccccc32)c1.[Pt+2]
• InChI: InChI=1S/C45H49N4O.Pt/c1-42(2,3)29-22-23-46-40(27-29)49-35-17-13-12-16-32(35)33-21-20-30(25-38(33)49)45(10,11)48-28-47(36-18-14-15-19-37(36)48)39-26-31(43(4,5)6)24-34(41(39)50)44(7,8)9;/h12-24,26-27,50H,1-11H3;/q-1;+2
• InChIKey: FLFLUYWKYJPWOX-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 46.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	10.39
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-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-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-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) (CID 164823415) is 2,4-ditert-butyl-6-[3-[2-[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-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-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-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-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) is CC(C)(C)c1ccnc(-n2c3[c-]c(C(C)(C)[n+]4[c-]n(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c5ccccc54)ccc3c3ccccc32)c1.[Pt+2].

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

The InChIKey is FLFLUYWKYJPWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N4O.Pt/c1-42(2,3)29-22-23-46-40(27-29)49-35-17-13-12-16-32(35)33-21-20-30(25-38(33)49)45(10,11)48-28-47(36-18-14-15-19-37(36)48)39-26-31(43(4,5)6)24-34(41(39)50)44(7,8)9;/h12-24,26-27,50H,1-11H3;/q-1;+2.

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

2,4-ditert-butyl-6-[3-[2-[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) has a molecular weight of 856.99 g/mol, XLogP of 10.39, 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-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]propan-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+) is sourced from PubChem (CID 164823415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).