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

C45H28N4O — CID 166953087

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

12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 166953087) has the molecular formula C45H28N4O and a molecular weight of 640.75 g/mol. Its IUPAC name is 12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 166953087
• Molecular Formula: C45H28N4O
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.23
• IUPAC Name: 12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)n3)cc2)cc1
• InChI: InChI=1S/C45H28N4O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)43-46-44(34-17-11-16-33(28-34)30-14-5-2-6-15-30)48-45(47-43)49-39-20-9-7-18-35(39)37-26-27-38-36-19-8-10-21-40(36)50-42(38)41(37)49/h1-28H
• InChIKey: TWTMYQOBGFQHDF-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (CID 166953087) is 12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.

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

The canonical SMILES for 12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)n3)cc2)cc1.

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

The InChIKey is TWTMYQOBGFQHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)43-46-44(34-17-11-16-33(28-34)30-14-5-2-6-15-30)48-45(47-43)49-39-20-9-7-18-35(39)37-26-27-38-36-19-8-10-21-40(36)50-42(38)41(37)49/h1-28H.

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

12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 640.75 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 166953087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).