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

C49H33FN4O — CID 168803081

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

2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168803081) has the molecular formula C49H33FN4O and a molecular weight of 712.83 g/mol. Its IUPAC name is 2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168803081
• Molecular Formula: C49H33FN4O
• Molecular Weight: 712.83 g/mol
• Exact Mass: 712.26
• IUPAC Name: 2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: CC1(C)Oc2cc(-c3cc(F)cc(-c4nc(-c5cccc(-c6ccccc6C#N)c5)nc(-c5ccccc5-c5ccccc5)n4)c3)ccc2-c2ccccc21
• InChI: InChI=1S/C49H33FN4O/c1-49(2)44-22-11-10-20-41(44)42-24-23-32(29-45(42)55-49)36-26-37(28-38(50)27-36)47-52-46(34-17-12-16-33(25-34)39-18-7-6-15-35(39)30-51)53-48(54-47)43-21-9-8-19-40(43)31-13-4-3-5-14-31/h3-29H,1-2H3
• InChIKey: LWOPBKWLUYKKGO-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.83
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168803081) is 2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is CC1(C)Oc2cc(-c3cc(F)cc(-c4nc(-c5cccc(-c6ccccc6C#N)c5)nc(-c5ccccc5-c5ccccc5)n4)c3)ccc2-c2ccccc21.

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

The InChIKey is LWOPBKWLUYKKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33FN4O/c1-49(2)44-22-11-10-20-41(44)42-24-23-32(29-45(42)55-49)36-26-37(28-38(50)27-36)47-52-46(34-17-12-16-33(25-34)39-18-7-6-15-35(39)30-51)53-48(54-47)43-21-9-8-19-40(43)31-13-4-3-5-14-31/h3-29H,1-2H3.

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

2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 712.83 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168803081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).