9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum

C48H35N4OPt-3 — CID 176783278

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum (PubChem CID 176783278) has the molecular formula C48H35N4OPt-3 and a molecular weight of 878.91 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• PubChem CID: 176783278
• Molecular Formula: C48H35N4OPt-3
• Molecular Weight: 878.91 g/mol
• Exact Mass: 878.25
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccc7ccc8ccccc8c7c6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C48H35N4O.Pt/c1-48(2,3)34-25-26-49-47(27-34)52-43-16-7-6-15-40(43)41-24-23-38(30-46(41)52)53-37-13-10-12-35(28-37)50-31-51(45-18-9-8-17-44(45)50)36-22-21-33-20-19-32-11-4-5-14-39(32)42(33)29-36;/h4-27,29,31H,1-3H3;/q-3
• InChIKey: WKWNSAPPLRHLTJ-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.91
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum (CID 176783278) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccc7ccc8ccccc8c7c6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The InChIKey is WKWNSAPPLRHLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N4O.Pt/c1-48(2,3)34-25-26-49-47(27-34)52-43-16-7-6-15-40(43)41-24-23-38(30-46(41)52)53-37-13-10-12-35(28-37)50-31-51(45-18-9-8-17-44(45)50)36-22-21-33-20-19-32-11-4-5-14-39(32)42(33)29-36;/h4-27,29,31H,1-3H3;/q-3;.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum has a molecular weight of 878.91 g/mol, XLogP of 12.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 176783278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).