27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum

C76H53BN6OPt-2 — CID 166589282

About 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum

27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum (PubChem CID 166589282) has the molecular formula C76H53BN6OPt-2 and a molecular weight of 1282.25 g/mol. Its IUPAC name is 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum.

Molecular Properties

• Compound Name: 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum
• PubChem CID: 166589282
• Molecular Formula: C76H53BN6OPt-2
• Molecular Weight: 1282.25 g/mol
• Exact Mass: 1281.47
• IUPAC Name: 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;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-]c5c(cc4)c4cc(N6B7c8ccccc8-c8ccccc8-c8ccccc8N7c7ccccc76)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C76H53BN6O.Pt/c1-76(2,3)53-44-45-78-74(46-53)81-67-43-40-55(82-71-38-18-19-39-72(71)83-68-35-15-13-31-63(68)61-29-11-10-28-60(61)62-30-12-14-34-66(62)77(82)83)48-65(67)64-42-41-57(49-73(64)81)84-56-27-20-26-54(47-56)79-50-80(70-37-17-16-36-69(70)79)75-58(51-22-6-4-7-23-51)32-21-33-59(75)52-24-8-5-9-25-52;/h4-46,48H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,22D,23D,24D,25D
• InChIKey: XAQVJLZVPWNWTF-UTMWQQNDSA-N
• XLogP: 17.55
• TPSA: 42.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1282.25
LogP ≤ 5	17.55
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 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum?

The IUPAC name of 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum (CID 166589282) is 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum.

What is the SMILES notation for 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum?

The canonical SMILES for 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;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-]c5c(cc4)c4cc(N6B7c8ccccc8-c8ccccc8-c8ccccc8N7c7ccccc76)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum?

The InChIKey is XAQVJLZVPWNWTF-UTMWQQNDSA-N. The full InChI is InChI=1S/C76H53BN6O.Pt/c1-76(2,3)53-44-45-78-74(46-53)81-67-43-40-55(82-71-38-18-19-39-72(71)83-68-35-15-13-31-63(68)61-29-11-10-28-60(61)62-30-12-14-34-66(62)77(82)83)48-65(67)64-42-41-57(49-73(64)81)84-56-27-20-26-54(47-56)79-50-80(70-37-17-16-36-69(70)79)75-58(51-22-6-4-7-23-51)32-21-33-59(75)52-24-8-5-9-25-52;/h4-46,48H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,22D,23D,24D,25D;.

What are the key properties of 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum?

27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum has a molecular weight of 1282.25 g/mol, XLogP of 17.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 27-[7-[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]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum is sourced from PubChem (CID 166589282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).