2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum

C50H41F2N4OPt-3 — CID 172533803

About 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum

2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum (PubChem CID 172533803) has the molecular formula C50H41F2N4OPt-3 and a molecular weight of 946.98 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
• PubChem CID: 172533803
• Molecular Formula: C50H41F2N4OPt-3
• Molecular Weight: 946.98 g/mol
• Exact Mass: 946.29
• IUPAC Name: 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
• SMILES: CC(C)(C)c1cc(-c2cc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)[c-]c(N3[CH-]N(c4ccc(F)cc4F)c4ccccc43)c2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C50H41F2N4O.Pt/c1-49(2,3)34-23-32(24-35(27-34)50(4,5)6)33-25-37(54-31-55(46-16-10-9-15-45(46)54)44-21-18-36(51)28-42(44)52)29-39(26-33)57-38-19-20-41-40-13-7-8-14-43(40)56(47(41)30-38)48-17-11-12-22-53-48;/h7-28,31H,1-6H3;/q-3
• InChIKey: RMWHYQMDBNSSJN-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.98
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum (CID 172533803) is 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum is CC(C)(C)c1cc(-c2cc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)[c-]c(N3[CH-]N(c4ccc(F)cc4F)c4ccccc43)c2)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

The InChIKey is RMWHYQMDBNSSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F2N4O.Pt/c1-49(2,3)34-23-32(24-35(27-34)50(4,5)6)33-25-37(54-31-55(46-16-10-9-15-45(46)54)44-21-18-36(51)28-42(44)52)29-39(26-33)57-38-19-20-41-40-13-7-8-14-43(40)56(47(41)30-38)48-17-11-12-22-53-48;/h7-28,31H,1-6H3;/q-3;.

What are the key properties of 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum has a molecular weight of 946.98 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-ditert-butylphenyl)-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 172533803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).