5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole

C45H41F2N5+2 — CID 159841914

About 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole

5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole (PubChem CID 159841914) has the molecular formula C45H41F2N5+2 and a molecular weight of 696.90 g/mol. Its IUPAC name is 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole
• PubChem CID: 159841914
• Molecular Formula: C45H41F2N5+2
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.38
• IUPAC Name: 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])[N+](c1ccc(C([2H])([2H])[2H])cc1)=C=[N+]2c1cc(C(C)(C)C)cc(C(F)(F)c2ccc3c4cnccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
• InChI: InChI=1S/C45H41F2N5/c1-29-12-15-34(16-13-29)50-28-51(40-11-9-8-10-39(40)50)35-23-32(44(5,6)7)22-33(24-35)45(46,47)31-14-17-36-37-27-48-20-19-38(37)52(41(36)25-31)42-26-30(18-21-49-42)43(2,3)4/h8-27H,1-7H3/q+2/i1D3,8D,9D,10D,11D
• InChIKey: OQEIUFJLHPYFCX-HSAGWOJFSA-N
• XLogP: 11.47
• TPSA: 36.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	11.47
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 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole?

The IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole (CID 159841914) is 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole.

What is the SMILES notation for 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole?

The canonical SMILES for 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole is [2H]c1c([2H])c([2H])c2c(c1[2H])[N+](c1ccc(C([2H])([2H])[2H])cc1)=C=[N+]2c1cc(C(C)(C)C)cc(C(F)(F)c2ccc3c4cnccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.

What is the InChIKey of 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole?

The InChIKey is OQEIUFJLHPYFCX-HSAGWOJFSA-N. The full InChI is InChI=1S/C45H41F2N5/c1-29-12-15-34(16-13-29)50-28-51(40-11-9-8-10-39(40)50)35-23-32(44(5,6)7)22-33(24-35)45(46,47)31-14-17-36-37-27-48-20-19-38(37)52(41(36)25-31)42-26-30(18-21-49-42)43(2,3)4/h8-27H,1-7H3/q+2/i1D3,8D,9D,10D,11D.

What are the key properties of 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole?

5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole has a molecular weight of 696.90 g/mol, XLogP of 11.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole is sourced from PubChem (CID 159841914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).