3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum

C45H39N4OPtS-3 — CID 155794672

About 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum

3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum (PubChem CID 155794672) has the molecular formula C45H39N4OPtS-3 and a molecular weight of 878.98 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum
• PubChem CID: 155794672
• Molecular Formula: C45H39N4OPtS-3
• Molecular Weight: 878.98 g/mol
• Exact Mass: 878.25
• IUPAC Name: 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum
• SMILES: CN1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c2ccc3sc4ccccc4c3c21.[Pt]
• InChI: InChI=1S/C45H39N4OS.Pt/c1-44(2,3)28-20-21-46-41(24-28)49-36-14-10-8-12-33(36)34-17-16-31(26-38(34)49)50-32-23-29(45(4,5)6)22-30(25-32)48-27-47(7)43-37(48)18-19-40-42(43)35-13-9-11-15-39(35)51-40;/h8-24,27H,1-7H3;/q-3
• InChIKey: NPKLYARZNJFEBA-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.98
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum?

The IUPAC name of 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum (CID 155794672) is 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum.

What is the SMILES notation for 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum?

The canonical SMILES for 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum is CN1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c2ccc3sc4ccccc4c3c21.[Pt].

What is the InChIKey of 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum?

The InChIKey is NPKLYARZNJFEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N4OS.Pt/c1-44(2,3)28-20-21-46-41(24-28)49-36-14-10-8-12-33(36)34-17-16-31(26-38(34)49)50-32-23-29(45(4,5)6)22-30(25-32)48-27-47(7)43-37(48)18-19-40-42(43)35-13-9-11-15-39(35)51-40;/h8-24,27H,1-7H3;/q-3;.

What are the key properties of 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum?

3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum has a molecular weight of 878.98 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum is sourced from PubChem (CID 155794672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).