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]-7-propan-2-ylthieno[3,2-d]pyrimidine;platinum

C46H32N4OPtS-2 — CID 154594775

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]-7-propan-2-ylthieno[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(-c5ncnc6c(C(C)C)csc56)ccc4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C46H32N4OS.Pt/c1-31(2)40-28-52-46-43(47-29-48-44(40)46)34-18-11-20-36(26-34)51-37-21-12-19-35(27-37)49-30-50(42-25-10-9-24-41(42)49)45-38(32-14-5-3-6-15-32)22-13-23-39(45)33-16-7-4-8-17-33;/h3-25,28-29,31H,1-2H3;/q-2;/i3D,4D,5D,6D,7D,8D,14D,15D,16D,17D;
InChIKeyIGQDYQMJKFOTEW-FMCZHMBHSA-N
MW894.00 g/mol
LogP11.23
Rot. Bonds8

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]-7-propan-2-ylthieno[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]-7-propan-2-ylthieno[3,2-d]pyrimidine;platinum (PubChem CID 154594775) has the molecular formula C46H32N4OPtS-2 and a molecular weight of 894.00 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]-7-propan-2-ylthieno[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]-7-propan-2-ylthieno[3,2-d]pyrimidine;platinum
PubChem CID154594775
Molecular FormulaC46H32N4OPtS-2
Molecular Weight894.00 g/mol
Exact Mass893.26
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]-7-propan-2-ylthieno[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(-c5ncnc6c(C(C)C)csc56)ccc4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C46H32N4OS.Pt/c1-31(2)40-28-52-46-43(47-29-48-44(40)46)34-18-11-20-36(26-34)51-37-21-12-19-35(27-37)49-30-50(42-25-10-9-24-41(42)49)45-38(32-14-5-3-6-15-32)22-13-23-39(45)33-16-7-4-8-17-33;/h3-25,28-29,31H,1-2H3;/q-2;/i3D,4D,5D,6D,7D,8D,14D,15D,16D,17D;
InChIKeyIGQDYQMJKFOTEW-FMCZHMBHSA-N
XLogP11.23
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.00
LogP ≤ 511.23
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]-7-propan-2-ylthieno[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]-7-propan-2-ylthieno[3,2-d]pyrimidine;platinum (CID 154594775) 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]-7-propan-2-ylthieno[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]-7-propan-2-ylthieno[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]-7-propan-2-ylthieno[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(-c5ncnc6c(C(C)C)csc56)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]-7-propan-2-ylthieno[3,2-d]pyrimidine;platinum?
The InChIKey is IGQDYQMJKFOTEW-FMCZHMBHSA-N. The full InChI is InChI=1S/C46H32N4OS.Pt/c1-31(2)40-28-52-46-43(47-29-48-44(40)46)34-18-11-20-36(26-34)51-37-21-12-19-35(27-37)49-30-50(42-25-10-9-24-41(42)49)45-38(32-14-5-3-6-15-32)22-13-23-39(45)33-16-7-4-8-17-33;/h3-25,28-29,31H,1-2H3;/q-2;/i3D,4D,5D,6D,7D,8D,14D,15D,16D,17D;.
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]-7-propan-2-ylthieno[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]-7-propan-2-ylthieno[3,2-d]pyrimidine;platinum has a molecular weight of 894.00 g/mol, XLogP of 11.23, 8 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]-7-propan-2-ylthieno[3,2-d]pyrimidine;platinum is sourced from PubChem (CID 154594775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).