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

C52H47F2N5+2 — CID 159520593

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

3-[[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indole (PubChem CID 159520593) has the molecular formula C52H47F2N5+2 and a molecular weight of 786.02 g/mol. Its IUPAC name is 3-[[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[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-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indole
• PubChem CID: 159520593
• Molecular Formula: C52H47F2N5+2
• Molecular Weight: 786.02 g/mol
• Exact Mass: 785.42
• IUPAC Name: 3-[[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indole
• SMILES: [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccccc1[N+]1=C=[N+](c2cc(C(C)(C)C)cc(C(F)(F)c3cc4c(cn3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)c2)c2ccccc21
• InChI: InChI=1S/C52H47F2N5/c1-33-16-15-17-34(2)49(33)40-19-10-11-20-42(40)58-32-57(44-22-13-14-23-45(44)58)38-27-36(51(6,7)8)26-37(28-38)52(53,54)47-30-46-41(31-56-47)39-18-9-12-21-43(39)59(46)48-29-35(24-25-55-48)50(3,4)5/h9-31H,1-8H3/q+2/i1D3,2D3
• InChIKey: WUOPFYJDOVFIAR-WFGJKAKNSA-N
• XLogP: 13.45
• TPSA: 36.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.02
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[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-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indole (CID 159520593) is 3-[[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[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-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[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-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indole is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccccc1[N+]1=C=[N+](c2cc(C(C)(C)C)cc(C(F)(F)c3cc4c(cn3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)c2)c2ccccc21.

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

The InChIKey is WUOPFYJDOVFIAR-WFGJKAKNSA-N. The full InChI is InChI=1S/C52H47F2N5/c1-33-16-15-17-34(2)49(33)40-19-10-11-20-42(40)58-32-57(44-22-13-14-23-45(44)58)38-27-36(51(6,7)8)26-37(28-38)52(53,54)47-30-46-41(31-56-47)39-18-9-12-21-43(39)59(46)48-29-35(24-25-55-48)50(3,4)5/h9-31H,1-8H3/q+2/i1D3,2D3.

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

3-[[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indole has a molecular weight of 786.02 g/mol, XLogP of 13.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 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-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indole is sourced from PubChem (CID 159520593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).