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-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum

C77H79N4OPtS-3 — CID 176641818

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-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-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (PubChem CID 176641818) has the molecular formula C77H79N4OPtS-3 and a molecular weight of 1303.65 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-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-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• PubChem CID: 176641818
• Molecular Formula: C77H79N4OPtS-3
• Molecular Weight: 1303.65 g/mol
• Exact Mass: 1302.56
• 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-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(cc4)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/C77H79N4OS.Pt/c1-46-47(2)68(49-36-52(74(7,8)9)40-53(37-49)75(10,11)12)71(69(48(46)3)50-38-54(76(13,14)15)41-55(39-50)77(16,17)18)80-45-79(62-27-20-21-28-63(62)80)56-24-23-25-57(43-56)82-58-30-31-61-65(44-58)81(67-42-51(34-35-78-67)73(4,5)6)64-33-32-60-59-26-19-22-29-66(59)83-72(60)70(61)64;/h19-42,45H,1-18H3;/q-3
• InChIKey: GOOBOIFCAKVVSI-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1303.65
LogP ≤ 5	22.09
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-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-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (CID 176641818) 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-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-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-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(cc4)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-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The InChIKey is GOOBOIFCAKVVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H79N4OS.Pt/c1-46-47(2)68(49-36-52(74(7,8)9)40-53(37-49)75(10,11)12)71(69(48(46)3)50-38-54(76(13,14)15)41-55(39-50)77(16,17)18)80-45-79(62-27-20-21-28-63(62)80)56-24-23-25-57(43-56)82-58-30-31-61-65(44-58)81(67-42-51(34-35-78-67)73(4,5)6)64-33-32-60-59-26-19-22-29-66(59)83-72(60)70(61)64;/h19-42,45H,1-18H3;/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-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-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum has a molecular weight of 1303.65 g/mol, XLogP of 22.09, 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-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is sourced from PubChem (CID 176641818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).