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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-1H-carbazol-1-ide;platinum

C66H56N4OPt-2 — CID 165161489

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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-1H-carbazol-1-ide;platinum (PubChem CID 165161489) has the molecular formula C66H56N4OPt-2 and a molecular weight of 1126.34 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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 165161489
• Molecular Formula: C66H56N4OPt-2
• Molecular Weight: 1126.34 g/mol
• Exact Mass: 1125.47
• 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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-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(cc4)c4cc(-c6ccc(C7CCC(C)(C)CC7)cc6)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C66H56N4O.Pt/c1-65(2,3)51-36-39-67-63(41-51)70-59-33-30-50(46-28-26-45(27-29-46)47-34-37-66(4,5)38-35-47)40-58(59)57-32-31-54(43-62(57)70)71-53-21-14-20-52(42-53)68-44-69(61-25-13-12-24-60(61)68)64-55(48-16-8-6-9-17-48)22-15-23-56(64)49-18-10-7-11-19-49;/h6-33,36,39-41,47H,34-35,37-38H2,1-5H3;/q-2;/i6D,7D,8D,9D,10D,11D,16D,17D,18D,19D
• InChIKey: FHLZZDZRJMNORI-XUHCMPMJSA-N
• XLogP: 16.57
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.34
LogP ≤ 5	16.57
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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-1H-carbazol-1-ide;platinum (CID 165161489) 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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-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(cc4)c4cc(-c6ccc(C7CCC(C)(C)CC7)cc6)ccc4n5-c4cc(C(C)(C)C)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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-1H-carbazol-1-ide;platinum?

The InChIKey is FHLZZDZRJMNORI-XUHCMPMJSA-N. The full InChI is InChI=1S/C66H56N4O.Pt/c1-65(2,3)51-36-39-67-63(41-51)70-59-33-30-50(46-28-26-45(27-29-46)47-34-37-66(4,5)38-35-47)40-58(59)57-32-31-54(43-62(57)70)71-53-21-14-20-52(42-53)68-44-69(61-25-13-12-24-60(61)68)64-55(48-16-8-6-9-17-48)22-15-23-56(64)49-18-10-7-11-19-49;/h6-33,36,39-41,47H,34-35,37-38H2,1-5H3;/q-2;/i6D,7D,8D,9D,10D,11D,16D,17D,18D,19D;.

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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-1H-carbazol-1-ide;platinum has a molecular weight of 1126.34 g/mol, XLogP of 16.57, 9 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-9-(4-tert-butyl-2-pyridinyl)-6-[4-(4,4-dimethylcyclohexyl)phenyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 165161489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).