2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

C58H69B6N4O6PtS-3 — CID 177285726

About 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 177285726) has the molecular formula C58H69B6N4O6PtS-3 and a molecular weight of 1210.23 g/mol. Its IUPAC name is 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• PubChem CID: 177285726
• Molecular Formula: C58H69B6N4O6PtS-3
• Molecular Weight: 1210.23 g/mol
• Exact Mass: 1210.52
• IUPAC Name: 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• SMILES: CC(C)(C)B1OB(c2cccc(B3OB(C(C)(C)C)OB(C(C)(C)C)O3)c2N2[CH-]N(c3[c-]c(CSCc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)OB(C(C)(C)C)O1.[Pt]
• InChI: InChI=1S/C58H69B6N4O6S.Pt/c1-54(2,3)42-32-33-65-52(36-42)68-48-27-17-16-24-44(48)45-31-30-41(35-51(45)68)38-75-37-40-22-20-23-43(34-40)66-39-67(50-29-19-18-28-49(50)66)53-46(59-69-61(55(4,5)6)73-62(70-59)56(7,8)9)25-21-26-47(53)60-71-63(57(10,11)12)74-64(72-60)58(13,14)15;/h16-33,36,39H,37-38H2,1-15H3;/q-3
• InChIKey: ZFQUYQOLFZDMJR-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 79.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.23
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 177285726) is 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is CC(C)(C)B1OB(c2cccc(B3OB(C(C)(C)C)OB(C(C)(C)C)O3)c2N2[CH-]N(c3[c-]c(CSCc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)OB(C(C)(C)C)O1.[Pt].

What is the InChIKey of 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The InChIKey is ZFQUYQOLFZDMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69B6N4O6S.Pt/c1-54(2,3)42-32-33-65-52(36-42)68-48-27-17-16-24-44(48)45-31-30-41(35-51(45)68)38-75-37-40-22-20-23-43(34-40)66-39-67(50-29-19-18-28-49(50)66)53-46(59-69-61(55(4,5)6)73-62(70-59)56(7,8)9)25-21-26-47(53)60-71-63(57(10,11)12)74-64(72-60)58(13,14)15;/h16-33,36,39H,37-38H2,1-15H3;/q-3;.

What are the key properties of 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 1210.23 g/mol, XLogP of 13.59, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]methylsulfanylmethyl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 177285726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).