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

C51H44N4OPt-2 — CID 164727470

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

2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 164727470) has the molecular formula C51H44N4OPt-2 and a molecular weight of 929.05 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 164727470
• Molecular Formula: C51H44N4OPt-2
• Molecular Weight: 929.05 g/mol
• Exact Mass: 928.35
• IUPAC Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)ccc5)ccc4c4ccccc43)cc2C)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C51H44N4O.Pt/c1-34-26-49(52-32-44(34)35-16-9-8-10-17-35)55-45-21-12-11-20-42(45)43-25-24-41(31-48(43)55)56-40-19-15-18-38(30-40)53-33-54(47-23-14-13-22-46(47)53)39-28-36(50(2,3)4)27-37(29-39)51(5,6)7;/h8-29,32H,1-7H3;/q-2;/i8D,9D,10D,16D,17D
• InChIKey: LSDDQIKGOQPDSK-PBFUQUOKSA-N
• XLogP: 12.16
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.05
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
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-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 164727470) is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)ccc5)ccc4c4ccccc43)cc2C)c([2H])c1[2H].[Pt].

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

The InChIKey is LSDDQIKGOQPDSK-PBFUQUOKSA-N. The full InChI is InChI=1S/C51H44N4O.Pt/c1-34-26-49(52-32-44(34)35-16-9-8-10-17-35)55-45-21-12-11-20-42(45)43-25-24-41(31-48(43)55)56-40-19-15-18-38(30-40)53-33-54(47-23-14-13-22-46(47)53)39-28-36(50(2,3)4)27-37(29-39)51(5,6)7;/h8-29,32H,1-7H3;/q-2;/i8D,9D,10D,16D,17D;.

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

2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 929.05 g/mol, XLogP of 12.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 164727470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).