1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium

C56H40N3O+ — CID 123798859

About 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium

1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium (PubChem CID 123798859) has the molecular formula C56H40N3O+ and a molecular weight of 770.96 g/mol. Its IUPAC name is 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium.

Molecular Properties

• Compound Name: 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium
• PubChem CID: 123798859
• Molecular Formula: C56H40N3O+
• Molecular Weight: 770.96 g/mol
• Exact Mass: 770.32
• IUPAC Name: 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium
• SMILES: CC[n+]1cccc2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccc(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)cc53)c3ccccc3-4)ccc(OC)c21
• InChI: InChI=1S/C56H40N3O/c1-3-58-33-13-18-46-41(31-32-53(60-2)54(46)58)39-28-30-45-43-17-8-10-20-48(43)56(50(45)35-39)47-19-9-7-16-42(47)44-29-27-38(34-49(44)56)36-23-25-37(26-24-36)55-57-51-21-11-12-22-52(51)59(55)40-14-5-4-6-15-40/h4-35H,3H2,1-2H3/q+1
• InChIKey: VHULMLSOLLHYLB-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 30.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.96
LogP ≤ 5	12.84
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 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium?

The IUPAC name of 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium (CID 123798859) is 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium.

What is the SMILES notation for 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium?

The canonical SMILES for 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium is CC[n+]1cccc2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccc(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)cc53)c3ccccc3-4)ccc(OC)c21.

What is the InChIKey of 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium?

The InChIKey is VHULMLSOLLHYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N3O/c1-3-58-33-13-18-46-41(31-32-53(60-2)54(46)58)39-28-30-45-43-17-8-10-20-48(43)56(50(45)35-39)47-19-9-7-16-42(47)44-29-27-38(34-49(44)56)36-23-25-37(26-24-36)55-57-51-21-11-12-22-52(51)59(55)40-14-5-4-6-15-40/h4-35H,3H2,1-2H3/q+1.

What are the key properties of 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium?

1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium has a molecular weight of 770.96 g/mol, XLogP of 12.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium is sourced from PubChem (CID 123798859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).