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

C48H47F2N5+2 — CID 158609920

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

7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole (PubChem CID 158609920) has the molecular formula C48H47F2N5+2 and a molecular weight of 740.99 g/mol. Its IUPAC name is 7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole
• PubChem CID: 158609920
• Molecular Formula: C48H47F2N5+2
• Molecular Weight: 740.99 g/mol
• Exact Mass: 740.44
• IUPAC Name: 7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole
• SMILES: [2H]C([2H])([2H])C(c1ccc([N+]2=C=[N+](c3cc(C(C)(C)C)cc(C(F)(F)c4ccc5c6ncccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C48H47F2N5/c1-45(2,3)31-16-19-36(20-17-31)53-30-54(40-14-11-10-13-39(40)53)37-26-34(47(7,8)9)25-35(27-37)48(49,50)33-18-21-38-42(28-33)55(41-15-12-23-52-44(38)41)43-29-32(22-24-51-43)46(4,5)6/h10-29H,1-9H3/q+2/i1D3,2D3,3D3
• InChIKey: RXMYSWNKYWVRHA-GQALSZNTSA-N
• XLogP: 12.46
• TPSA: 36.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.99
LogP ≤ 5	12.46
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 7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole?

The IUPAC name of 7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole (CID 158609920) is 7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole.

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

The canonical SMILES for 7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole is [2H]C([2H])([2H])C(c1ccc([N+]2=C=[N+](c3cc(C(C)(C)C)cc(C(F)(F)c4ccc5c6ncccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H].

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

The InChIKey is RXMYSWNKYWVRHA-GQALSZNTSA-N. The full InChI is InChI=1S/C48H47F2N5/c1-45(2,3)31-16-19-36(20-17-31)53-30-54(40-14-11-10-13-39(40)53)37-26-34(47(7,8)9)25-35(27-37)48(49,50)33-18-21-38-42(28-33)55(41-15-12-23-52-44(38)41)43-29-32(22-24-51-43)46(4,5)6/h10-29H,1-9H3/q+2/i1D3,2D3,3D3.

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

7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole has a molecular weight of 740.99 g/mol, XLogP of 12.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole is sourced from PubChem (CID 158609920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).