4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum

C51H36N4OPtS-2 — CID 154594797

IUPAC4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c(-c5ncnc6c5sc5c(CC(C)C)cccc56)ccc4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C51H36N4OS.Pt/c1-34(2)29-38-20-12-26-44-48-51(57-50(38)44)47(52-32-53-48)37-19-11-22-40(30-37)56-41-23-13-21-39(31-41)54-33-55(46-28-10-9-27-45(46)54)49-42(35-15-5-3-6-16-35)24-14-25-43(49)36-17-7-4-8-18-36;/h3-28,32,34H,29H2,1-2H3;/q-2;/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D;
InChIKeyCLLGNCGLKASONI-NNBZJNDHSA-N
MW958.08 g/mol
LogP12.45
Rot. Bonds9

About 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum

4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum (PubChem CID 154594797) has the molecular formula C51H36N4OPtS-2 and a molecular weight of 958.08 g/mol. Its IUPAC name is 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum.

Molecular Properties

Compound Name4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum
PubChem CID154594797
Molecular FormulaC51H36N4OPtS-2
Molecular Weight958.08 g/mol
Exact Mass957.29
IUPAC Name4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c(-c5ncnc6c5sc5c(CC(C)C)cccc56)ccc4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C51H36N4OS.Pt/c1-34(2)29-38-20-12-26-44-48-51(57-50(38)44)47(52-32-53-48)37-19-11-22-40(30-37)56-41-23-13-21-39(31-41)54-33-55(46-28-10-9-27-45(46)54)49-42(35-15-5-3-6-16-35)24-14-25-43(49)36-17-7-4-8-18-36;/h3-28,32,34H,29H2,1-2H3;/q-2;/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D;
InChIKeyCLLGNCGLKASONI-NNBZJNDHSA-N
XLogP12.45
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.08
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum?
The IUPAC name of 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum (CID 154594797) is 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum.
What is the SMILES notation for 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum?
The canonical SMILES for 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c(-c5ncnc6c5sc5c(CC(C)C)cccc56)ccc4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].
What is the InChIKey of 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum?
The InChIKey is CLLGNCGLKASONI-NNBZJNDHSA-N. The full InChI is InChI=1S/C51H36N4OS.Pt/c1-34(2)29-38-20-12-26-44-48-51(57-50(38)44)47(52-32-53-48)37-19-11-22-40(30-37)56-41-23-13-21-39(31-41)54-33-55(46-28-10-9-27-45(46)54)49-42(35-15-5-3-6-16-35)24-14-25-43(49)36-17-7-4-8-18-36;/h3-28,32,34H,29H2,1-2H3;/q-2;/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D;.
What are the key properties of 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum?
4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum has a molecular weight of 958.08 g/mol, XLogP of 12.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;platinum is sourced from PubChem (CID 154594797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).