2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum

C53H40N4OPt-2 — CID 171608946

About 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum

2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 171608946) has the molecular formula C53H40N4OPt-2 and a molecular weight of 960.11 g/mol. Its IUPAC name is 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• PubChem CID: 171608946
• Molecular Formula: C53H40N4OPt-2
• Molecular Weight: 960.11 g/mol
• Exact Mass: 959.39
• IUPAC Name: 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;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(c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4cc(C(CC)CC)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C53H40N4O.Pt/c1-3-37(4-2)40-31-32-54-52(33-40)57-48-26-12-11-23-46(48)47-30-29-43(35-51(47)57)58-42-22-15-21-41(34-42)55-36-56(50-28-14-13-27-49(50)55)53-44(38-17-7-5-8-18-38)24-16-25-45(53)39-19-9-6-10-20-39;/h5-33,37H,3-4H2,1-2H3;/q-2;/i5D,6D,7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,23D,26D,29D,30D
• InChIKey: IFQIKZNIGMNDDP-GWYQWRMFSA-N
• XLogP: 12.83
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.11
LogP ≤ 5	12.83
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-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 171608946) is 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;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(c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4cc(C(CC)CC)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The InChIKey is IFQIKZNIGMNDDP-GWYQWRMFSA-N. The full InChI is InChI=1S/C53H40N4O.Pt/c1-3-37(4-2)40-31-32-54-52(33-40)57-48-26-12-11-23-46(48)47-30-29-43(35-51(47)57)58-42-22-15-21-41(34-42)55-36-56(50-28-14-13-27-49(50)55)53-44(38-17-7-5-8-18-38)24-16-25-45(53)39-19-9-6-10-20-39;/h5-33,37H,3-4H2,1-2H3;/q-2;/i5D,6D,7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,23D,26D,29D,30D;.

What are the key properties of 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 960.11 g/mol, XLogP of 12.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-3,4,5,6,7,8-hexadeuterio-9-(4-pentan-3-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171608946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).