9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)

C62H51N5OPt+2 — CID 162465828

About 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)

9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) (PubChem CID 162465828) has the molecular formula C62H51N5OPt+2 and a molecular weight of 1094.31 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+).

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)
• PubChem CID: 162465828
• Molecular Formula: C62H51N5OPt+2
• Molecular Weight: 1094.31 g/mol
• Exact Mass: 1093.48
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c([N+]2=C=[N+](c3[c-]c(Oc4[c-]c5c(cc4)c4ccncc4n5-c4cc(C(C)(C)C)ccn4)cc(-c4c(C)cc(C)cc4C)c3)c3ccccc32)c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].[Pt+2]
• InChI: InChI=1S/C62H51N5O.Pt/c1-39-16-20-44(21-17-39)51-12-11-13-52(45-22-18-40(2)19-23-45)61(51)66-38-65(55-14-9-10-15-56(55)66)48-32-46(60-42(4)30-41(3)31-43(60)5)33-50(35-48)68-49-24-25-53-54-27-28-63-37-58(54)67(57(53)36-49)59-34-47(26-29-64-59)62(6,7)8;/h9-34,37H,1-8H3;/q;+2/i1D3,2D3,11D,12D,13D,16D,17D,18D,19D,20D,21D,22D,23D
• InChIKey: BDAFBAJWXVGSMF-VUZPHLICSA-N
• XLogP: 15.66
• TPSA: 45.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.31
LogP ≤ 5	15.66
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 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) (CID 162465828) is 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+).

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) is [2H]c1c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c([N+]2=C=[N+](c3[c-]c(Oc4[c-]c5c(cc4)c4ccncc4n5-c4cc(C(C)(C)C)ccn4)cc(-c4c(C)cc(C)cc4C)c3)c3ccccc32)c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].[Pt+2].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)?

The InChIKey is BDAFBAJWXVGSMF-VUZPHLICSA-N. The full InChI is InChI=1S/C62H51N5O.Pt/c1-39-16-20-44(21-17-39)51-12-11-13-52(45-22-18-40(2)19-23-45)61(51)66-38-65(55-14-9-10-15-56(55)66)48-32-46(60-42(4)30-41(3)31-43(60)5)33-50(35-48)68-49-24-25-53-54-27-28-63-37-58(54)67(57(53)36-49)59-34-47(26-29-64-59)62(6,7)8;/h9-34,37H,1-8H3;/q;+2/i1D3,2D3,11D,12D,13D,16D,17D,18D,19D,20D,21D,22D,23D;.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)?

9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) has a molecular weight of 1094.31 g/mol, XLogP of 15.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) is sourced from PubChem (CID 162465828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).