4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

C59H37FN4O — CID 170187918

About 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 170187918) has the molecular formula C59H37FN4O and a molecular weight of 836.97 g/mol. Its IUPAC name is 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 170187918
• Molecular Formula: C59H37FN4O
• Molecular Weight: 836.97 g/mol
• Exact Mass: 836.30
• IUPAC Name: 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(F)cc(-c5ccc6c(c5)OC(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)n3)c2)cc1
• InChI: InChI=1S/C59H37FN4O/c60-51-35-47(45-31-32-53-52-21-10-11-22-54(52)59(65-55(53)37-45,49-17-6-2-7-18-49)50-19-8-3-9-20-50)34-48(36-51)58-63-56(43-29-27-41(28-30-43)40-13-4-1-5-14-40)62-57(64-58)46-16-12-15-44(33-46)42-25-23-39(38-61)24-26-42/h1-37H
• InChIKey: IZZAMJRTRBDZRM-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.97
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 170187918) is 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(F)cc(-c5ccc6c(c5)OC(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)n3)c2)cc1.

What is the InChIKey of 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is IZZAMJRTRBDZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37FN4O/c60-51-35-47(45-31-32-53-52-21-10-11-22-54(52)59(65-55(53)37-45,49-17-6-2-7-18-49)50-19-8-3-9-20-50)34-48(36-51)58-63-56(43-29-27-41(28-30-43)40-13-4-1-5-14-40)62-57(64-58)46-16-12-15-44(33-46)42-25-23-39(38-61)24-26-42/h1-37H.

What are the key properties of 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 836.97 g/mol, XLogP of 14.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 170187918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).