9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole

C58H50F2N4O+2 — CID 172531161

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole (PubChem CID 172531161) has the molecular formula C58H50F2N4O+2 and a molecular weight of 857.06 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-[2,6-di(propan-2-yl)phenyl]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-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole
• PubChem CID: 172531161
• Molecular Formula: C58H50F2N4O+2
• Molecular Weight: 857.06 g/mol
• Exact Mass: 856.39
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole
• SMILES: CC(C)c1cccc(C(C)C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]2=C=[N+](c3ccccc3-c3cc(F)cc(F)c3)c3ccccc32)c1
• InChI: InChI=1S/C58H50F2N4O/c1-36(2)46-17-14-18-47(37(3)4)57(46)39-29-43(62-35-63(54-22-13-12-21-53(54)62)51-19-10-8-15-48(51)38-27-41(59)32-42(60)28-38)33-45(30-39)65-44-23-24-50-49-16-9-11-20-52(49)64(55(50)34-44)56-31-40(25-26-61-56)58(5,6)7/h8-34,36-37H,1-7H3/q+2
• InChIKey: AFTPVKCJFYKJQK-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.06
LogP ≤ 5	15.98
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-[2,6-di(propan-2-yl)phenyl]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-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole (CID 172531161) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]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-[2,6-di(propan-2-yl)phenyl]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-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole is CC(C)c1cccc(C(C)C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]2=C=[N+](c3ccccc3-c3cc(F)cc(F)c3)c3ccccc32)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-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole?

The InChIKey is AFTPVKCJFYKJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50F2N4O/c1-36(2)46-17-14-18-47(37(3)4)57(46)39-29-43(62-35-63(54-22-13-12-21-53(54)62)51-19-10-8-15-48(51)38-27-41(59)32-42(60)28-38)33-45(30-39)65-44-23-24-50-49-16-9-11-20-52(49)64(55(50)34-44)56-31-40(25-26-61-56)58(5,6)7/h8-34,36-37H,1-7H3/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-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole has a molecular weight of 857.06 g/mol, XLogP of 15.98, 9 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-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole is sourced from PubChem (CID 172531161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).