3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum

C53H35N4OPtS- — CID 162465328

About 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum

3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum (PubChem CID 162465328) has the molecular formula C53H35N4OPtS- and a molecular weight of 971.04 g/mol. Its IUPAC name is 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum.

Molecular Properties

• Compound Name: 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum
• PubChem CID: 162465328
• Molecular Formula: C53H35N4OPtS-
• Molecular Weight: 971.04 g/mol
• Exact Mass: 970.22
• IUPAC Name: 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum
• SMILES: [Pt].[c-]1c(Sc2[c-]c3c(cc2)c2ccccc2n3-c2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)ccn2)cccc1N1[OH+]N(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C53H34N4OS.Pt/c1-4-16-37(17-5-1)44-25-15-26-45(38-18-6-2-7-19-38)53(44)39-32-33-54-52(34-39)55-48-27-11-10-24-46(48)47-31-30-43(36-51(47)55)59-42-23-14-22-41(35-42)57-50-29-13-12-28-49(50)56(58-57)40-20-8-3-9-21-40;/h1-34H;/q-2;/p+1
• InChIKey: BYIZHLJTNBKXDL-UHFFFAOYSA-O
• XLogP: 14.06
• TPSA: 37.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.04
LogP ≤ 5	14.06
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum?

The IUPAC name of 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum (CID 162465328) is 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum.

What is the SMILES notation for 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum?

The canonical SMILES for 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum is [Pt].[c-]1c(Sc2[c-]c3c(cc2)c2ccccc2n3-c2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)ccn2)cccc1N1[OH+]N(c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum?

The InChIKey is BYIZHLJTNBKXDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H34N4OS.Pt/c1-4-16-37(17-5-1)44-25-15-26-45(38-18-6-2-7-19-38)53(44)39-32-33-54-52(34-39)55-48-27-11-10-24-46(48)47-31-30-43(36-51(47)55)59-42-23-14-22-41(35-42)57-50-29-13-12-28-49(50)56(58-57)40-20-8-3-9-21-40;/h1-34H;/q-2;/p+1.

What are the key properties of 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum?

3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum has a molecular weight of 971.04 g/mol, XLogP of 14.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]sulfanyl]benzene-2-id-1-yl]-1-phenyl-2,1,3-benzoxadiazol-2-ium;platinum is sourced from PubChem (CID 162465328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).