5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole

C57H40N4O — CID 174370278

About 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole

5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole (PubChem CID 174370278) has the molecular formula C57H40N4O and a molecular weight of 796.97 g/mol. Its IUPAC name is 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 174370278
• Molecular Formula: C57H40N4O
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.32
• IUPAC Name: 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole
• SMILES: C1=CCC2C(=C1)N(c1ccc(-c3cccc(-c4ccccc4)c3)cc1)C1=C2C2Oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3C2C=C1
• InChI: InChI=1S/C57H40N4O/c1-4-15-37(16-5-1)41-21-12-22-42(35-41)39-29-31-45(32-30-39)61-49-27-11-10-25-46(49)53-50(61)34-33-47-52-48(26-14-28-51(52)62-54(47)53)57-59-55(40-19-8-3-9-20-40)58-56(60-57)44-24-13-23-43(36-44)38-17-6-2-7-18-38/h1-24,26-36,46-47,54H,25H2
• InChIKey: LMCYTNNHVIRLLL-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 51.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole (CID 174370278) is 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole is C1=CCC2C(=C1)N(c1ccc(-c3cccc(-c4ccccc4)c3)cc1)C1=C2C2Oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3C2C=C1.

What is the InChIKey of 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole?

The InChIKey is LMCYTNNHVIRLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4O/c1-4-15-37(16-5-1)41-21-12-22-42(35-41)39-29-31-45(32-30-39)61-49-27-11-10-25-46(49)53-50(61)34-33-47-52-48(26-14-28-51(52)62-54(47)53)57-59-55(40-19-8-3-9-20-40)58-56(60-57)44-24-13-23-43(36-44)38-17-6-2-7-18-38/h1-24,26-36,46-47,54H,25H2.

What are the key properties of 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole?

5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole has a molecular weight of 796.97 g/mol, XLogP of 13.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-phenylphenyl)phenyl]-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,7a,12a,12c-tetrahydro-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 174370278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).