2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum

C53H49N5OPt-2 — CID 171765507

About 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum

2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171765507) has the molecular formula C53H49N5OPt-2 and a molecular weight of 970.11 g/mol. Its IUPAC name is 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171765507
• Molecular Formula: C53H49N5OPt-2
• Molecular Weight: 970.11 g/mol
• Exact Mass: 969.38
• IUPAC Name: 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• SMILES: [2H]C(C)(C)C([2H])([2H])c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ncc4)ccc3c3cc(-c4ccccc4)ccc32)c1.[Pt]
• InChI: InChI=1S/C53H49N5O.Pt/c1-35(2)26-36-22-24-55-51(27-36)58-46-21-18-38(37-14-10-9-11-15-37)28-45(46)44-20-19-42(32-49(44)58)59-43-23-25-54-50(33-43)57-34-56(47-16-12-13-17-48(47)57)41-30-39(52(3,4)5)29-40(31-41)53(6,7)8;/h9-25,27-31,35H,26H2,1-8H3;/q-2;/i26D2,35D
• InChIKey: UQXUHQZLZWHZCN-IWIPWLQZSA-N
• XLogP: 12.45
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.11
LogP ≤ 5	12.45
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171765507) is 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is [2H]C(C)(C)C([2H])([2H])c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ncc4)ccc3c3cc(-c4ccccc4)ccc32)c1.[Pt].

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

The InChIKey is UQXUHQZLZWHZCN-IWIPWLQZSA-N. The full InChI is InChI=1S/C53H49N5O.Pt/c1-35(2)26-36-22-24-55-51(27-36)58-46-21-18-38(37-14-10-9-11-15-37)28-45(46)44-20-19-42(32-49(44)58)59-43-23-25-54-50(33-43)57-34-56(47-16-12-13-17-48(47)57)41-30-39(52(3,4)5)29-40(31-41)53(6,7)8;/h9-25,27-31,35H,26H2,1-8H3;/q-2;/i26D2,35D;.

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

2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 970.11 g/mol, XLogP of 12.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-6-phenyl-9-[4-(1,1,2-trideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171765507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).