4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum

C68H43N3OPtS-2 — CID 154594771

IUPAC4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum
SMILES[Pt].[c-]1c(Oc2[c-]c(-n3[c-][n+](-c4c(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cccc4-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccccc43)ccc2)cccc1-c1nccc2sccc12
InChIInChI=1S/C68H43N3OS.Pt/c1-5-18-47(19-6-1)52-38-53(48-20-7-2-8-21-48)41-56(40-52)61-30-17-31-62(57-42-54(49-22-9-3-10-23-49)39-55(43-57)50-24-11-4-12-25-50)68(61)71-46-70(64-32-13-14-33-65(64)71)58-27-16-29-60(45-58)72-59-28-15-26-51(44-59)67-63-35-37-73-66(63)34-36-69-67;/h1-43H;/q-2;
InChIKeyYYXOEHWXSNWFIL-UHFFFAOYSA-N
MW1145.26 g/mol
LogP17.38
Rot. Bonds11

About 4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum

4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum (PubChem CID 154594771) has the molecular formula C68H43N3OPtS-2 and a molecular weight of 1145.26 g/mol. Its IUPAC name is 4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum.

Molecular Properties

Compound Name4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum
PubChem CID154594771
Molecular FormulaC68H43N3OPtS-2
Molecular Weight1145.26 g/mol
Exact Mass1144.28
IUPAC Name4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum
SMILES[Pt].[c-]1c(Oc2[c-]c(-n3[c-][n+](-c4c(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cccc4-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccccc43)ccc2)cccc1-c1nccc2sccc12
InChIInChI=1S/C68H43N3OS.Pt/c1-5-18-47(19-6-1)52-38-53(48-20-7-2-8-21-48)41-56(40-52)61-30-17-31-62(57-42-54(49-22-9-3-10-23-49)39-55(43-57)50-24-11-4-12-25-50)68(61)71-46-70(64-32-13-14-33-65(64)71)58-27-16-29-60(45-58)72-59-28-15-26-51(44-59)67-63-35-37-73-66(63)34-36-69-67;/h1-43H;/q-2;
InChIKeyYYXOEHWXSNWFIL-UHFFFAOYSA-N
XLogP17.38
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.26
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum?
The IUPAC name of 4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum (CID 154594771) is 4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum.
What is the SMILES notation for 4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum?
The canonical SMILES for 4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum is [Pt].[c-]1c(Oc2[c-]c(-n3[c-][n+](-c4c(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cccc4-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccccc43)ccc2)cccc1-c1nccc2sccc12.
What is the InChIKey of 4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum?
The InChIKey is YYXOEHWXSNWFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N3OS.Pt/c1-5-18-47(19-6-1)52-38-53(48-20-7-2-8-21-48)41-56(40-52)61-30-17-31-62(57-42-54(49-22-9-3-10-23-49)39-55(43-57)50-24-11-4-12-25-50)68(61)71-46-70(64-32-13-14-33-65(64)71)58-27-16-29-60(45-58)72-59-28-15-26-51(44-59)67-63-35-37-73-66(63)34-36-69-67;/h1-43H;/q-2;.
What are the key properties of 4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum?
4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum has a molecular weight of 1145.26 g/mol, XLogP of 17.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thieno[3,2-c]pyridine;platinum is sourced from PubChem (CID 154594771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).