2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum

C94H67BN6OPt-2 — CID 162781996

About 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum

2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum (PubChem CID 162781996) has the molecular formula C94H67BN6OPt-2 and a molecular weight of 1502.50 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum
• PubChem CID: 162781996
• Molecular Formula: C94H67BN6OPt-2
• Molecular Weight: 1502.50 g/mol
• Exact Mass: 1501.51
• IUPAC Name: 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cccc6-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc65)cc(B5N(c6ccccc6)c6ccccc6N5c5ccccc5)c4)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C94H67BN6O.Pt/c1-94(2,3)75-51-52-96-92(59-75)99-86-44-23-22-41-84(86)85-50-49-80(63-91(85)99)102-81-61-76(95-100(77-37-18-8-19-38-77)89-47-26-27-48-90(89)101(95)78-39-20-9-21-40-78)60-79(62-81)97-64-98(88-46-25-24-45-87(88)97)93-82(73-55-69(65-29-10-4-11-30-65)53-70(56-73)66-31-12-5-13-32-66)42-28-43-83(93)74-57-71(67-33-14-6-15-34-67)54-72(58-74)68-35-16-7-17-36-68;/h4-61H,1-3H3;/q-2
• InChIKey: MRIRPSJLELQPHJ-UHFFFAOYSA-N
• XLogP: 22.57
• TPSA: 42.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1502.50
LogP ≤ 5	22.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum?

The IUPAC name of 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum (CID 162781996) is 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum.

What is the SMILES notation for 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum?

The canonical SMILES for 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cccc6-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc65)cc(B5N(c6ccccc6)c6ccccc6N5c5ccccc5)c4)ccc3c3ccccc32)c1.[Pt].

What is the InChIKey of 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum?

The InChIKey is MRIRPSJLELQPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H67BN6O.Pt/c1-94(2,3)75-51-52-96-92(59-75)99-86-44-23-22-41-84(86)85-50-49-80(63-91(85)99)102-81-61-76(95-100(77-37-18-8-19-38-77)89-47-26-27-48-90(89)101(95)78-39-20-9-21-40-78)60-79(62-81)97-64-98(88-46-25-24-45-87(88)97)93-82(73-55-69(65-29-10-4-11-30-65)53-70(56-73)66-31-12-5-13-32-66)42-28-43-83(93)74-57-71(67-33-14-6-15-34-67)54-72(58-74)68-35-16-7-17-36-68;/h4-61H,1-3H3;/q-2;.

What are the key properties of 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum?

2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum has a molecular weight of 1502.50 g/mol, XLogP of 22.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum is sourced from PubChem (CID 162781996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).