5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-b]indole

C57H51N5O+2 — CID 158483499

About 5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-b]indole

5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-b]indole (PubChem CID 158483499) 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)-7-[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[3,2-b]indole.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-b]indole
• PubChem CID: 158483499
• Molecular Formula: C57H51N5O+2
• Molecular Weight: 839.17 g/mol
• Exact Mass: 838.51
• IUPAC Name: 5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-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(Oc4ccc5c6ncccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)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/c1-37-18-22-39(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/h9-35H,1-8H3/q+2/i1D3,2D3,11D,13D,14D,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: CAOMGSBPOAFTCI-NARRTURPSA-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)-7-[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[3,2-b]indole?

The IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-b]indole (CID 158483499) is 5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-b]indole.

What is the SMILES notation for 5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-b]indole?

The canonical SMILES for 5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-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(Oc4ccc5c6ncccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)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)-7-[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[3,2-b]indole?

The InChIKey is CAOMGSBPOAFTCI-NARRTURPSA-N. The full InChI is InChI=1S/C57H51N5O/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/h9-35H,1-8H3/q+2/i1D3,2D3,11D,13D,14D,18D,19D,20D,21D,22D,23D,24D,25D.

What are the key properties of 5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-b]indole?

5-(4-tert-butyl-2-pyridinyl)-7-[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[3,2-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)-7-[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[3,2-b]indole is sourced from PubChem (CID 158483499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).