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

C51H44N4 — CID 174078909

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

3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile (PubChem CID 174078909) has the molecular formula C51H44N4 and a molecular weight of 712.94 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
• PubChem CID: 174078909
• Molecular Formula: C51H44N4
• Molecular Weight: 712.94 g/mol
• Exact Mass: 712.36
• IUPAC Name: 3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(C#N)c6)cc5-c5ccccc5)n4)cc3)(C2)C1
• InChI: InChI=1S/C51H44N4/c1-34-26-37-27-35(2)31-51(30-34,32-37)43-23-20-39(21-24-43)44-18-9-10-19-45(44)49-53-48(40-15-7-4-8-16-40)54-50(55-49)46-25-22-42(41-17-11-12-36(28-41)33-52)29-47(46)38-13-5-3-6-14-38/h3-25,28-29,34-35,37H,26-27,30-32H2,1-2H3/t34-,35+,37?,51?
• InChIKey: PFYXJMIWTYEEES-SBCYGKNFSA-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-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile?

The IUPAC name of 3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile (CID 174078909) is 3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile.

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

The canonical SMILES for 3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(C#N)c6)cc5-c5ccccc5)n4)cc3)(C2)C1.

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

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

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

3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]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-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile is sourced from PubChem (CID 174078909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).