3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum

C59H52N4OPt-2 — CID 171609894

About 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum

3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum (PubChem CID 171609894) has the molecular formula C59H52N4OPt-2 and a molecular weight of 1040.24 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• PubChem CID: 171609894
• Molecular Formula: C59H52N4OPt-2
• Molecular Weight: 1040.24 g/mol
• Exact Mass: 1039.46
• IUPAC Name: 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)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([2H])(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C59H52N4O.Pt/c1-39(2)41-30-31-60-56(34-41)63-52-25-13-12-22-50(52)51-29-28-47(37-55(51)63)64-46-21-16-20-45(36-46)61-38-62(54-27-15-14-26-53(54)61)57-48(40-18-10-9-11-19-40)23-17-24-49(57)42-32-43(58(3,4)5)35-44(33-42)59(6,7)8;/h9-35,39H,1-8H3;/q-2;/i9D,10D,11D,12D,13D,18D,19D,22D,25D,28D,29D,39D
• InChIKey: TVRNSMVWSAOYPH-PABAMMHRSA-N
• XLogP: 14.64
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.24
LogP ≤ 5	14.64
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 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The IUPAC name of 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum (CID 171609894) is 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The canonical SMILES for 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)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([2H])(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The InChIKey is TVRNSMVWSAOYPH-PABAMMHRSA-N. The full InChI is InChI=1S/C59H52N4O.Pt/c1-39(2)41-30-31-60-56(34-41)63-52-25-13-12-22-50(52)51-29-28-47(37-55(51)63)64-46-21-16-20-45(36-46)61-38-62(54-27-15-14-26-53(54)61)57-48(40-18-10-9-11-19-40)23-17-24-49(57)42-32-43(58(3,4)5)35-44(33-42)59(6,7)8;/h9-35,39H,1-8H3;/q-2;/i9D,10D,11D,12D,13D,18D,19D,22D,25D,28D,29D,39D;.

What are the key properties of 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum has a molecular weight of 1040.24 g/mol, XLogP of 14.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,6,7,8-hexadeuterio-9-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171609894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).