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

C57H49N5OPt+2 — CID 162465819

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

7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+) (PubChem CID 162465819) has the molecular formula C57H49N5OPt+2 and a molecular weight of 1029.22 g/mol. Its IUPAC name is 7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+).

Molecular Properties

• Compound Name: 7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+)
• PubChem CID: 162465819
• Molecular Formula: C57H49N5OPt+2
• Molecular Weight: 1029.22 g/mol
• Exact Mass: 1028.45
• IUPAC Name: 7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+)
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1cccc(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[N+]1=C=[N+](c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c2ccccc21.[Pt+2]
• InChI: InChI=1S/C57H49N5O.Pt/c1-37-18-22-39(23-19-37)46-13-11-14-47(40-24-20-38(2)21-25-40)55(46)61-36-60(49-15-9-10-16-50(49)61)43-31-42(57(6,7)8)32-45(34-43)63-44-26-27-48-52(35-44)62(51-17-12-29-59-54(48)51)53-33-41(28-30-58-53)56(3,4)5;/h9-33H,1-8H3;/q;+2/i1D3,2D3,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: UTGWYSYJUNLJCC-QQNKWKFDSA-N
• XLogP: 14.37
• TPSA: 45.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.22
LogP ≤ 5	14.37
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 7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+)?

The IUPAC name of 7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+) (CID 162465819) is 7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+).

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

The canonical SMILES for 7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+) is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1cccc(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[N+]1=C=[N+](c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c2ccccc21.[Pt+2].

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

The InChIKey is UTGWYSYJUNLJCC-QQNKWKFDSA-N. The full InChI is InChI=1S/C57H49N5O.Pt/c1-37-18-22-39(23-19-37)46-13-11-14-47(40-24-20-38(2)21-25-40)55(46)61-36-60(49-15-9-10-16-50(49)61)43-31-42(57(6,7)8)32-45(34-43)63-44-26-27-48-52(35-44)62(51-17-12-29-59-54(48)51)53-33-41(28-30-58-53)56(3,4)5;/h9-33H,1-8H3;/q;+2/i1D3,2D3,18D,19D,20D,21D,22D,23D,24D,25D;.

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

7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+) has a molecular weight of 1029.22 g/mol, XLogP of 14.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-6H-pyrido[3,2-b]indol-6-ide;platinum(2+) is sourced from PubChem (CID 162465819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).