14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum

C52H34BN5OPt-2 — CID 166028847

About 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum

14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum (PubChem CID 166028847) has the molecular formula C52H34BN5OPt-2 and a molecular weight of 960.83 g/mol. Its IUPAC name is 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum.

Molecular Properties

• Compound Name: 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum
• PubChem CID: 166028847
• Molecular Formula: C52H34BN5OPt-2
• Molecular Weight: 960.83 g/mol
• Exact Mass: 960.31
• IUPAC Name: 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c(N5c6ccccc6N6C=CC=CB6c6cccnc65)ccc4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C52H34BN5O.Pt/c1-3-17-38(18-4-1)44-25-15-26-45(39-19-5-2-6-20-39)51(44)56-37-55(47-28-7-8-29-48(47)56)40-21-13-23-42(35-40)59-43-24-14-22-41(36-43)58-50-31-10-9-30-49(50)57-34-12-11-32-53(57)46-27-16-33-54-52(46)58;/h1-34H;/q-2;/i1D,2D,3D,4D,5D,6D,17D,18D,19D,20D
• InChIKey: NWQKWDHJDAKUQE-CNRIKNHNSA-N
• XLogP: 10.94
• TPSA: 37.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.83
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum?

The IUPAC name of 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum (CID 166028847) is 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum.

What is the SMILES notation for 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum?

The canonical SMILES for 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c(N5c6ccccc6N6C=CC=CB6c6cccnc65)ccc4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum?

The InChIKey is NWQKWDHJDAKUQE-CNRIKNHNSA-N. The full InChI is InChI=1S/C52H34BN5O.Pt/c1-3-17-38(18-4-1)44-25-15-26-45(39-19-5-2-6-20-39)51(44)56-37-55(47-28-7-8-29-48(47)56)40-21-13-23-42(35-40)59-43-24-14-22-41(36-43)58-50-31-10-9-30-49(50)57-34-12-11-32-53(57)46-27-16-33-54-52(46)58;/h1-34H;/q-2;/i1D,2D,3D,4D,5D,6D,17D,18D,19D,20D;.

What are the key properties of 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum?

14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum has a molecular weight of 960.83 g/mol, XLogP of 10.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2,12,14-triaza-7-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8(13),9,11,15,17-octaene;platinum is sourced from PubChem (CID 166028847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).