1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole

C58H34N8 — CID 137458526

About 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole

1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole (PubChem CID 137458526) has the molecular formula C58H34N8 and a molecular weight of 842.97 g/mol. Its IUPAC name is 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole
• PubChem CID: 137458526
• Molecular Formula: C58H34N8
• Molecular Weight: 842.97 g/mol
• Exact Mass: 842.29
• IUPAC Name: 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole
• SMILES: Cn1c(-c2ccc3c4c(cccc24)-c2ccc(-c4cccc(-c5ncnc(-c6cc7c8c(ccc(-c9ncnc(-c%10ccccc%10)n9)c8c6)-c6ccccc6-7)n5)c4)cc2-3)nc2ccccc21
• InChI: InChI=1S/C58H34N8/c1-66-51-20-8-7-19-50(51)63-58(66)46-26-24-44-47-28-35(21-22-40(47)41-17-10-18-42(46)52(41)44)34-13-9-14-36(27-34)55-60-31-61-56(64-55)37-29-48-39-16-6-5-15-38(39)43-23-25-45(49(30-37)53(43)48)57-62-32-59-54(65-57)33-11-3-2-4-12-33/h2-32H,1H3
• InChIKey: LLZODLVFDGXTEN-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 95.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.97
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole?

The IUPAC name of 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole (CID 137458526) is 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole.

What is the SMILES notation for 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole?

The canonical SMILES for 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole is Cn1c(-c2ccc3c4c(cccc24)-c2ccc(-c4cccc(-c5ncnc(-c6cc7c8c(ccc(-c9ncnc(-c%10ccccc%10)n9)c8c6)-c6ccccc6-7)n5)c4)cc2-3)nc2ccccc21.

What is the InChIKey of 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole?

The InChIKey is LLZODLVFDGXTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N8/c1-66-51-20-8-7-19-50(51)63-58(66)46-26-24-44-47-28-35(21-22-40(47)41-17-10-18-42(46)52(41)44)34-13-9-14-36(27-34)55-60-31-61-56(64-55)37-29-48-39-16-6-5-15-38(39)43-23-25-45(49(30-37)53(43)48)57-62-32-59-54(65-57)33-11-3-2-4-12-33/h2-32H,1H3.

What are the key properties of 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole?

1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole has a molecular weight of 842.97 g/mol, XLogP of 13.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[9-[3-[4-[4-(4-phenyl-1,3,5-triazin-2-yl)fluoranthen-2-yl]-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzimidazole is sourced from PubChem (CID 137458526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).