12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole

C49H36N4O — CID 166953804

About 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole

12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 166953804) has the molecular formula C49H36N4O and a molecular weight of 696.85 g/mol. Its IUPAC name is 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 166953804
• Molecular Formula: C49H36N4O
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.29
• IUPAC Name: 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
• SMILES: CCCCc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3-n3c4ccccc4c4ccc5c6ccccc6oc5c43)n2)cc1
• InChI: InChI=1S/C49H36N4O/c1-2-3-13-32-22-24-35(25-23-32)47-50-48(36-28-26-34(27-29-36)33-14-5-4-6-15-33)52-49(51-47)41-18-8-11-20-43(41)53-42-19-10-7-16-37(42)39-30-31-40-38-17-9-12-21-44(38)54-46(40)45(39)53/h4-12,14-31H,2-3,13H2,1H3
• InChIKey: LTBVGLMSIKZLND-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole (CID 166953804) is 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole is CCCCc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3-n3c4ccccc4c4ccc5c6ccccc6oc5c43)n2)cc1.

What is the InChIKey of 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?

The InChIKey is LTBVGLMSIKZLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4O/c1-2-3-13-32-22-24-35(25-23-32)47-50-48(36-28-26-34(27-29-36)33-14-5-4-6-15-33)52-49(51-47)41-18-8-11-20-43(41)53-42-19-10-7-16-37(42)39-30-31-40-38-17-9-12-21-44(38)54-46(40)45(39)53/h4-12,14-31H,2-3,13H2,1H3.

What are the key properties of 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?

12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 696.85 g/mol, XLogP of 12.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[4-(4-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 166953804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).