2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

C57H44N4OPt-2 — CID 177119295

About 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 177119295) has the molecular formula C57H44N4OPt-2 and a molecular weight of 1006.15 g/mol. Its IUPAC name is 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• PubChem CID: 177119295
• Molecular Formula: C57H44N4OPt-2
• Molecular Weight: 1006.15 g/mol
• Exact Mass: 1005.38
• IUPAC Name: 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C34CC(C3)C4)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C57H44N4O.Pt/c1-56(2,3)41-27-28-58-54(31-41)61-50-22-11-10-21-46(50)47-26-25-45(33-53(47)61)62-44-20-14-19-43(32-44)59-37-60(52-24-13-12-23-51(52)59)55-48(39-15-6-4-7-16-39)29-42(57-34-38(35-57)36-57)30-49(55)40-17-8-5-9-18-40;/h4-31,38H,34-36H2,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,15D,16D,17D,18D
• InChIKey: ZCXXOZQQFRLAAG-LOKOZDLJSA-N
• XLogP: 13.27
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.15
LogP ≤ 5	13.27
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-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 177119295) is 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cc(C34CC(C3)C4)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The InChIKey is ZCXXOZQQFRLAAG-LOKOZDLJSA-N. The full InChI is InChI=1S/C57H44N4O.Pt/c1-56(2,3)41-27-28-58-54(31-41)61-50-22-11-10-21-46(50)47-26-25-45(33-53(47)61)62-44-20-14-19-43(32-44)59-37-60(52-24-13-12-23-51(52)59)55-48(39-15-6-4-7-16-39)29-42(57-34-38(35-57)36-57)30-49(55)40-17-8-5-9-18-40;/h4-31,38H,34-36H2,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,15D,16D,17D,18D;.

What are the key properties of 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 1006.15 g/mol, XLogP of 13.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-(1-bicyclo[1.1.1]pentanyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 177119295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).