3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C51H44N4 — CID 174078655

About 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174078655) has the molecular formula C51H44N4 and a molecular weight of 712.94 g/mol. Its IUPAC name is 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174078655
• Molecular Formula: C51H44N4
• Molecular Weight: 712.94 g/mol
• Exact Mass: 712.36
• IUPAC Name: 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC1CC2C[C@@H](C)CC(c3ccc(-c4ccc(-c5nc(-c6cccc(C#N)c6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)cc4)cc3)(C1)C2
• InChI: InChI=1S/C51H44N4/c1-34-24-37-25-35(2)31-51(30-34,32-37)47-22-20-41(21-23-47)40-16-18-42(19-17-40)48-53-49(43-15-9-10-36(26-43)33-52)55-50(54-48)46-28-44(38-11-5-3-6-12-38)27-45(29-46)39-13-7-4-8-14-39/h3-23,26-29,34-35,37H,24-25,30-32H2,1-2H3/t34-,35?,37?,51?/m1/s1
• InChIKey: XWCQFMXVTWRVDN-ILCRTUAUSA-N
• XLogP: 12.85
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.94
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 174078655) is 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is CC1CC2C[C@@H](C)CC(c3ccc(-c4ccc(-c5nc(-c6cccc(C#N)c6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)cc4)cc3)(C1)C2.

What is the InChIKey of 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is XWCQFMXVTWRVDN-ILCRTUAUSA-N. The full InChI is InChI=1S/C51H44N4/c1-34-24-37-25-35(2)31-51(30-34,32-37)47-22-20-41(21-23-47)40-16-18-42(19-17-40)48-53-49(43-15-9-10-36(26-43)33-52)55-50(54-48)46-28-44(38-11-5-3-6-12-38)27-45(29-46)39-13-7-4-8-14-39/h3-23,26-29,34-35,37H,24-25,30-32H2,1-2H3/t34-,35?,37?,51?/m1/s1.

What are the key properties of 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 712.94 g/mol, XLogP of 12.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174078655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).