3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum

C64H53N4OPtS-3 — CID 176642377

About 3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum

3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (PubChem CID 176642377) has the molecular formula C64H53N4OPtS-3 and a molecular weight of 1131.36 g/mol. Its IUPAC name is 3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

Molecular Properties

• Compound Name: 3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• PubChem CID: 176642377
• Molecular Formula: C64H53N4OPtS-3
• Molecular Weight: 1131.36 g/mol
• Exact Mass: 1130.42
• IUPAC Name: 3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C)c(C(C)(C)C)c(C)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4c6sc7ccccc7c6ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C64H53N4OS.Pt/c1-40-57(42-20-11-9-12-21-42)61(58(43-22-13-10-14-23-43)41(2)60(40)64(6,7)8)67-39-66(51-27-16-17-28-52(51)67)45-24-19-25-46(37-45)69-47-30-31-50-54(38-47)68(56-36-44(34-35-65-56)63(3,4)5)53-33-32-49-48-26-15-18-29-55(48)70-62(49)59(50)53;/h9-36,39H,1-8H3;/q-3;/i9D,10D,11D,12D,13D,14D,20D,21D,22D,23D
• InChIKey: NFRNFGYJNKPJKF-BUNKHIENSA-N
• XLogP: 17.89
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.36
LogP ≤ 5	17.89
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-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The IUPAC name of 3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (CID 176642377) is 3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

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

The canonical SMILES for 3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is [2H]c1c([2H])c([2H])c(-c2c(C)c(C(C)(C)C)c(C)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4c6sc7ccccc7c6ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

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

The InChIKey is NFRNFGYJNKPJKF-BUNKHIENSA-N. The full InChI is InChI=1S/C64H53N4OS.Pt/c1-40-57(42-20-11-9-12-21-42)61(58(43-22-13-10-14-23-43)41(2)60(40)64(6,7)8)67-39-66(51-27-16-17-28-52(51)67)45-24-19-25-46(37-45)69-47-30-31-50-54(38-47)68(56-36-44(34-35-65-56)63(3,4)5)53-33-32-49-48-26-15-18-29-55(48)70-62(49)59(50)53;/h9-36,39H,1-8H3;/q-3;/i9D,10D,11D,12D,13D,14D,20D,21D,22D,23D;.

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

3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum has a molecular weight of 1131.36 g/mol, XLogP of 17.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-tert-butyl-3,5-dimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is sourced from PubChem (CID 176642377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).