3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum

C89H92N5OPtS-3 — CID 176642065

About 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (PubChem CID 176642065) has the molecular formula C89H92N5OPtS-3 and a molecular weight of 1474.89 g/mol. Its IUPAC name is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

Molecular Properties

• Compound Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• PubChem CID: 176642065
• Molecular Formula: C89H92N5OPtS-3
• Molecular Weight: 1474.89 g/mol
• Exact Mass: 1473.67
• IUPAC Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• SMILES: [C-]#[N+]c1cccc2c1sc1c2ccc2c1c1ccc(Oc3[c-]c(N4[CH-]N(c5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cccc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)c3)[c-]c1n2-c1cc(C(C)(C)C)ccn1.[Pt]
• InChI: InChI=1S/C89H92N5OS.Pt/c1-83(2,3)57-40-41-91-77(50-57)94-75-39-38-68-67-30-26-33-72(90-22)81(67)96-82(68)79(75)69-37-36-63(52-76(69)94)95-64-47-56(78-70(88(16,17)18)31-27-32-71(78)89(19,20)21)46-62(51-64)92-53-93(74-35-24-23-34-73(74)92)80-65(54-42-58(84(4,5)6)48-59(43-54)85(7,8)9)28-25-29-66(80)55-44-60(86(10,11)12)49-61(45-55)87(13,14)15;/h23-50,53H,1-21H3;/q-3
• InChIKey: SCKFXQUFIOSXRA-UHFFFAOYSA-N
• XLogP: 25.98
• TPSA: 37.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1474.89
LogP ≤ 5	25.98
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)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The IUPAC name of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (CID 176642065) is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-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)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The canonical SMILES for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is [C-]#[N+]c1cccc2c1sc1c2ccc2c1c1ccc(Oc3[c-]c(N4[CH-]N(c5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cccc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)c3)[c-]c1n2-c1cc(C(C)(C)C)ccn1.[Pt].

What is the InChIKey of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The InChIKey is SCKFXQUFIOSXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H92N5OS.Pt/c1-83(2,3)57-40-41-91-77(50-57)94-75-39-38-68-67-30-26-33-72(90-22)81(67)96-82(68)79(75)69-37-36-63(52-76(69)94)95-64-47-56(78-70(88(16,17)18)31-27-32-71(78)89(19,20)21)46-62(51-64)92-53-93(74-35-24-23-34-73(74)92)80-65(54-42-58(84(4,5)6)48-59(43-54)85(7,8)9)28-25-29-66(80)55-44-60(86(10,11)12)49-61(45-55)87(13,14)15;/h23-50,53H,1-21H3;/q-3;.

What are the key properties of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum has a molecular weight of 1474.89 g/mol, XLogP of 25.98, 8 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)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2,6-ditert-butylphenyl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-11-isocyano-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is sourced from PubChem (CID 176642065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).