5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium

C50H41N4O+ — CID 123673830

About 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium

5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium (PubChem CID 123673830) has the molecular formula C50H41N4O+ and a molecular weight of 713.91 g/mol. Its IUPAC name is 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium.

Molecular Properties

• Compound Name: 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium
• PubChem CID: 123673830
• Molecular Formula: C50H41N4O+
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.33
• IUPAC Name: 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium
• SMILES: COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)ccc2-4)c2ccc[n+](C)c12
• InChI: InChI=1S/C50H41N4O/c1-49(2)40-26-32(34-23-24-44(55-6)45-37(34)18-13-25-54(45)5)19-21-35(40)38-28-43-39(29-42(38)49)36-22-20-33(27-41(36)50(43,3)4)48-52-46(30-14-9-7-10-15-30)51-47(53-48)31-16-11-8-12-17-31/h7-29H,1-6H3/q+1
• InChIKey: OMMCKSKVYBLYLN-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 51.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	11.14
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 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium?

The IUPAC name of 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium (CID 123673830) is 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium.

What is the SMILES notation for 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium?

The canonical SMILES for 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium is COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)ccc2-4)c2ccc[n+](C)c12.

What is the InChIKey of 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium?

The InChIKey is OMMCKSKVYBLYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41N4O/c1-49(2)40-26-32(34-23-24-44(55-6)45-37(34)18-13-25-54(45)5)19-21-35(40)38-28-43-39(29-42(38)49)36-22-20-33(27-41(36)50(43,3)4)48-52-46(30-14-9-7-10-15-30)51-47(53-48)31-16-11-8-12-17-31/h7-29H,1-6H3/q+1.

What are the key properties of 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium?

5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium has a molecular weight of 713.91 g/mol, XLogP of 11.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium is sourced from PubChem (CID 123673830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).