5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole

C57H51N5O+2 — CID 157468558

About 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole

5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole (PubChem CID 157468558) has the molecular formula C57H51N5O+2 and a molecular weight of 839.17 g/mol. Its IUPAC name is 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole
• PubChem CID: 157468558
• Molecular Formula: C57H51N5O+2
• Molecular Weight: 839.17 g/mol
• Exact Mass: 838.51
• IUPAC Name: 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c([N+]2=C=[N+](c3cc(Oc4cc5c(cn4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)c3ccccc32)c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C57H51N5O/c1-37-20-24-39(25-21-37)45-15-13-16-46(40-26-22-38(2)23-27-40)55(45)61-36-60(50-18-11-12-19-51(50)61)43-30-42(57(6,7)8)31-44(33-43)63-54-34-52-48(35-59-54)47-14-9-10-17-49(47)62(52)53-32-41(28-29-58-53)56(3,4)5/h9-35H,1-8H3/q+2/i1D3,2D3,13D,15D,16D,20D,21D,22D,23D,24D,25D,26D,27D
• InChIKey: ZZDCAAWIJTUUTR-UPPBODFQSA-N
• XLogP: 14.77
• TPSA: 45.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.17
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole?

The IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole (CID 157468558) is 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole.

What is the SMILES notation for 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole?

The canonical SMILES for 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole is [2H]c1c([2H])c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c([N+]2=C=[N+](c3cc(Oc4cc5c(cn4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)c3ccccc32)c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].

What is the InChIKey of 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole?

The InChIKey is ZZDCAAWIJTUUTR-UPPBODFQSA-N. The full InChI is InChI=1S/C57H51N5O/c1-37-20-24-39(25-21-37)45-15-13-16-46(40-26-22-38(2)23-27-40)55(45)61-36-60(50-18-11-12-19-51(50)61)43-30-42(57(6,7)8)31-44(33-43)63-54-34-52-48(35-59-54)47-14-9-10-17-49(47)62(52)53-32-41(28-29-58-53)56(3,4)5/h9-35H,1-8H3/q+2/i1D3,2D3,13D,15D,16D,20D,21D,22D,23D,24D,25D,26D,27D.

What are the key properties of 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole?

5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole has a molecular weight of 839.17 g/mol, XLogP of 14.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trideuterio-2,6-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]pyrido[4,3-b]indole is sourced from PubChem (CID 157468558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).