9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole

C58H42F2N4O+2 — CID 172530756

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole (PubChem CID 172530756) has the molecular formula C58H42F2N4O+2 and a molecular weight of 849.00 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole
• PubChem CID: 172530756
• Molecular Formula: C58H42F2N4O+2
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.33
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccc(-c6ccccc6)cc5)cc([N+]5=C=[N+](c6ccccc6-c6cc(F)cc(F)c6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C58H42F2N4O/c1-58(2,3)43-27-28-61-57(33-43)64-53-18-10-8-16-50(53)51-26-25-47(36-56(51)64)65-48-32-41(40-23-21-39(22-24-40)38-13-5-4-6-14-38)31-46(35-48)62-37-63(55-20-12-11-19-54(55)62)52-17-9-7-15-49(52)42-29-44(59)34-45(60)30-42/h4-36H,1-3H3/q+2
• InChIKey: PUZHDKXCDNJYPY-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	15.40
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 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole (CID 172530756) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccc(-c6ccccc6)cc5)cc([N+]5=C=[N+](c6ccccc6-c6cc(F)cc(F)c6)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole?

The InChIKey is PUZHDKXCDNJYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42F2N4O/c1-58(2,3)43-27-28-61-57(33-43)64-53-18-10-8-16-50(53)51-26-25-47(36-56(51)64)65-48-32-41(40-23-21-39(22-24-40)38-13-5-4-6-14-38)31-46(35-48)62-37-63(55-20-12-11-19-54(55)62)52-17-9-7-15-49(52)42-29-44(59)34-45(60)30-42/h4-36H,1-3H3/q+2.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole has a molecular weight of 849.00 g/mol, XLogP of 15.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-phenylphenyl)phenoxy]carbazole is sourced from PubChem (CID 172530756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).