4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C51H40N4OS — CID 154594872

About 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine

4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154594872) has the molecular formula C51H40N4OS and a molecular weight of 767.04 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]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154594872
• Molecular Formula: C51H40N4OS
• Molecular Weight: 767.04 g/mol
• Exact Mass: 766.36
• IUPAC Name: 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cccc(-c5ncnc6c5SC5C(CC(C)C)=CC=CC65)c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C51H40N4OS/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/h3-28,30-32,34,44,50H,29H2,1-2H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: HZYNPGFVWDJLEI-DURQZGORSA-N
• XLogP: 12.39
• TPSA: 43.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.04
LogP ≤ 5	12.39
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 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine?

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]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 154594872) is 4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

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]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine?

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]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cccc(-c5ncnc6c5SC5C(CC(C)C)=CC=CC65)c4)c3)c3ccccc32)c([2H])c1[2H].

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]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is HZYNPGFVWDJLEI-DURQZGORSA-N. The full InChI is InChI=1S/C51H40N4OS/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/h3-28,30-32,34,44,50H,29H2,1-2H3/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]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine?

4-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 767.04 g/mol, XLogP of 12.39, 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]phenoxy]phenyl]-6-(2-methylpropyl)-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154594872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).