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

C81H87N4OPtS-3 — CID 176641914

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

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (PubChem CID 176641914) has the molecular formula C81H87N4OPtS-3 and a molecular weight of 1359.76 g/mol. Its IUPAC name is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

Molecular Properties

• Compound Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• PubChem CID: 176641914
• Molecular Formula: C81H87N4OPtS-3
• Molecular Weight: 1359.76 g/mol
• Exact Mass: 1358.63
• IUPAC Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• SMILES: Cc1c(C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4C(C)(C)C)c4c6sc7ccccc7c6ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1C.[Pt]
• InChI: InChI=1S/C81H87N4OS.Pt/c1-48-49(2)71(51-37-54(77(7,8)9)41-55(38-51)78(10,11)12)74(72(50(48)3)52-39-56(79(13,14)15)42-57(40-52)80(16,17)18)84-47-83(64-30-23-24-31-65(64)84)58-27-26-28-59(44-58)86-68-46-67-62(45-63(68)81(19,20)21)73-66(85(67)70-43-53(35-36-82-70)76(4,5)6)34-33-61-60-29-22-25-32-69(60)87-75(61)73;/h22-43,45,47H,1-21H3;/q-3
• InChIKey: KXZOVDMIJNTTDD-UHFFFAOYSA-N
• XLogP: 23.39
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.76
LogP ≤ 5	23.39
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-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The IUPAC name of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (CID 176641914) is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-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-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The canonical SMILES for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is Cc1c(C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4C(C)(C)C)c4c6sc7ccccc7c6ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1C.[Pt].

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

The InChIKey is KXZOVDMIJNTTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H87N4OS.Pt/c1-48-49(2)71(51-37-54(77(7,8)9)41-55(38-51)78(10,11)12)74(72(50(48)3)52-39-56(79(13,14)15)42-57(40-52)80(16,17)18)84-47-83(64-30-23-24-31-65(64)84)58-27-26-28-59(44-58)86-68-46-67-62(45-63(68)81(19,20)21)73-66(85(67)70-43-53(35-36-82-70)76(4,5)6)34-33-61-60-29-22-25-32-69(60)87-75(61)73;/h22-43,45,47H,1-21H3;/q-3;.

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

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum has a molecular weight of 1359.76 g/mol, XLogP of 23.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is sourced from PubChem (CID 176641914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).