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

C63H42N4O — CID 164989882

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

12-[3-(4-phenylphenyl)phenyl]-1-[6-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 164989882) has the molecular formula C63H42N4O and a molecular weight of 871.06 g/mol. Its IUPAC name is 12-[3-(4-phenylphenyl)phenyl]-1-[6-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[3-(4-phenylphenyl)phenyl]-1-[6-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 164989882
• Molecular Formula: C63H42N4O
• Molecular Weight: 871.06 g/mol
• Exact Mass: 870.34
• IUPAC Name: 12-[3-(4-phenylphenyl)phenyl]-1-[6-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-a]carbazole
• SMILES: c1ccc(-c2ccc(-c3cccc(-n4c5ccccc5c5ccc6oc7cccc(C8=NC(c9ccc(-c%10ccccc%10)cc9)NC(c9cccc(-c%10ccccc%10)c9)=N8)c7c6c54)c3)cc2)cc1
• InChI: InChI=1S/C63H42N4O/c1-4-15-41(16-5-1)44-29-31-46(32-30-44)49-22-13-24-51(40-49)67-55-27-11-10-25-52(55)53-37-38-57-59(60(53)67)58-54(26-14-28-56(58)68-57)63-65-61(47-35-33-45(34-36-47)42-17-6-2-7-18-42)64-62(66-63)50-23-12-21-48(39-50)43-19-8-3-9-20-43/h1-40,61H,(H,64,65,66)
• InChIKey: GRTYOWPTBDGXTN-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.06
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 12-[3-(4-phenylphenyl)phenyl]-1-[6-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-a]carbazole (CID 164989882) is 12-[3-(4-phenylphenyl)phenyl]-1-[6-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-a]carbazole.

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

The canonical SMILES for 12-[3-(4-phenylphenyl)phenyl]-1-[6-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2ccc(-c3cccc(-n4c5ccccc5c5ccc6oc7cccc(C8=NC(c9ccc(-c%10ccccc%10)cc9)NC(c9cccc(-c%10ccccc%10)c9)=N8)c7c6c54)c3)cc2)cc1.

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

The InChIKey is GRTYOWPTBDGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4O/c1-4-15-41(16-5-1)44-29-31-46(32-30-44)49-22-13-24-51(40-49)67-55-27-11-10-25-52(55)53-37-38-57-59(60(53)67)58-54(26-14-28-56(58)68-57)63-65-61(47-35-33-45(34-36-47)42-17-6-2-7-18-42)64-62(66-63)50-23-12-21-48(39-50)43-19-8-3-9-20-43/h1-40,61H,(H,64,65,66).

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

12-[3-(4-phenylphenyl)phenyl]-1-[6-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 871.06 g/mol, XLogP of 15.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4-phenylphenyl)phenyl]-1-[6-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 164989882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).