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

C76H70N4OPt-2 — CID 171428299

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

2-[3-[6-(4-tert-butylphenyl)-3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 171428299) has the molecular formula C76H70N4OPt-2 and a molecular weight of 1263.58 g/mol. Its IUPAC name is 2-[3-[6-(4-tert-butylphenyl)-3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• PubChem CID: 171428299
• Molecular Formula: C76H70N4OPt-2
• Molecular Weight: 1263.58 g/mol
• Exact Mass: 1262.60
• IUPAC Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3-[n+]3[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C76H70N4O.Pt/c1-73(2,3)57-33-30-52(31-34-57)53-32-37-68-70(43-53)78(60-26-21-27-61(47-60)81-62-35-36-64-63-28-19-20-29-67(63)80(69(64)48-62)71-46-58(38-39-77-71)74(4,5)6)49-79(68)72-65(44-59(75(7,8)9)45-66(72)76(10,11)12)56-41-54(50-22-15-13-16-23-50)40-55(42-56)51-24-17-14-18-25-51;/h13-46H,1-12H3;/q-2;/i13D,14D,15D,16D,17D,18D,22D,23D,24D,25D,40D,41D,42D
• InChIKey: VBSJZGJGMOQVHX-MQCNWDCPSA-N
• XLogP: 19.45
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1263.58
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[6-(4-tert-butylphenyl)-3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 171428299) is 2-[3-[6-(4-tert-butylphenyl)-3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[3-[6-(4-tert-butylphenyl)-3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3-[n+]3[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[Pt].

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

The InChIKey is VBSJZGJGMOQVHX-MQCNWDCPSA-N. The full InChI is InChI=1S/C76H70N4O.Pt/c1-73(2,3)57-33-30-52(31-34-57)53-32-37-68-70(43-53)78(60-26-21-27-61(47-60)81-62-35-36-64-63-28-19-20-29-67(63)80(69(64)48-62)71-46-58(38-39-77-71)74(4,5)6)49-79(68)72-65(44-59(75(7,8)9)45-66(72)76(10,11)12)56-41-54(50-22-15-13-16-23-50)40-55(42-56)51-24-17-14-18-25-51;/h13-46H,1-12H3;/q-2;/i13D,14D,15D,16D,17D,18D,22D,23D,24D,25D,40D,41D,42D;.

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

2-[3-[6-(4-tert-butylphenyl)-3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 1263.58 g/mol, XLogP of 19.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(4-tert-butylphenyl)-3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171428299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).