3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole

C51H47N5O+2 — CID 157468553

About 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole

3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole (PubChem CID 157468553) has the molecular formula C51H47N5O+2 and a molecular weight of 756.03 g/mol. Its IUPAC name is 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole
• PubChem CID: 157468553
• Molecular Formula: C51H47N5O+2
• Molecular Weight: 756.03 g/mol
• Exact Mass: 755.44
• IUPAC Name: 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cnc(Oc3cc([N+]4=C=[N+](c5ccccc5-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])c5ccccc54)cc(C(C)(C)C)c3)cc1n2-c1cc(C(C)(C)C)ccn1
• InChI: InChI=1S/C51H47N5O/c1-33-16-15-17-34(2)49(33)40-19-10-11-20-42(40)55-32-54(44-22-13-14-23-45(44)55)37-26-36(51(6,7)8)27-38(29-37)57-48-30-46-41(31-53-48)39-18-9-12-21-43(39)56(46)47-28-35(24-25-52-47)50(3,4)5/h9-31H,1-8H3/q+2/i1D3,2D3,9D,12D,18D,21D
• InChIKey: XDHHOHGDPPSTEW-AOOISLAMSA-N
• XLogP: 13.10
• TPSA: 45.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.03
LogP ≤ 5	13.10
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 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole?

The IUPAC name of 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole (CID 157468553) is 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole.

What is the SMILES notation for 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole?

The canonical SMILES for 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cnc(Oc3cc([N+]4=C=[N+](c5ccccc5-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])c5ccccc54)cc(C(C)(C)C)c3)cc1n2-c1cc(C(C)(C)C)ccn1.

What is the InChIKey of 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole?

The InChIKey is XDHHOHGDPPSTEW-AOOISLAMSA-N. The full InChI is InChI=1S/C51H47N5O/c1-33-16-15-17-34(2)49(33)40-19-10-11-20-42(40)55-32-54(44-22-13-14-23-45(44)55)37-26-36(51(6,7)8)27-38(29-37)57-48-30-46-41(31-53-48)39-18-9-12-21-43(39)56(46)47-28-35(24-25-52-47)50(3,4)5/h9-31H,1-8H3/q+2/i1D3,2D3,9D,12D,18D,21D.

What are the key properties of 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole?

3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole has a molecular weight of 756.03 g/mol, XLogP of 13.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-6,7,8,9-tetradeuteriopyrido[4,3-b]indole is sourced from PubChem (CID 157468553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).