9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole

C79H69N4O+ — CID 177303275

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole (PubChem CID 177303275) has the molecular formula C79H69N4O+ and a molecular weight of 1090.45 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole
• PubChem CID: 177303275
• Molecular Formula: C79H69N4O+
• Molecular Weight: 1090.45 g/mol
• Exact Mass: 1089.55
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole
• SMILES: CC(C)(C)c1cc(-c2cccc(-c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)c2-[n+]2cn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C79H69N4O/c1-76(2,3)56-43-44-80-74(48-56)83-70-34-18-15-29-66(70)67-42-41-61(50-73(67)83)84-60-26-21-25-59(49-60)81-51-82(72-36-20-19-35-71(72)81)75-62(30-22-31-63(75)53-45-57(77(4,5)6)47-58(46-53)78(7,8)9)52-37-39-55(40-38-52)79(54-23-11-10-12-24-54)68-32-16-13-27-64(68)65-28-14-17-33-69(65)79/h10-51H,1-9H3/q+1
• InChIKey: WDFMMVXXDJJBBC-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.45
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole (CID 177303275) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole is CC(C)(C)c1cc(-c2cccc(-c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)c2-[n+]2cn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole?

The InChIKey is WDFMMVXXDJJBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H69N4O/c1-76(2,3)56-43-44-80-74(48-56)83-70-34-18-15-29-66(70)67-42-41-61(50-73(67)83)84-60-26-21-25-59(49-60)81-51-82(72-36-20-19-35-71(72)81)75-62(30-22-31-63(75)53-45-57(77(4,5)6)47-58(46-53)78(7,8)9)52-37-39-55(40-38-52)79(54-23-11-10-12-24-54)68-32-16-13-27-64(68)65-28-14-17-33-69(65)79/h10-51H,1-9H3/q+1.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole has a molecular weight of 1090.45 g/mol, XLogP of 19.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole is sourced from PubChem (CID 177303275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).